Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations
We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbital...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Kumar, Kishor [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2015transfer abstract |
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| Schlagwörter: |
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| Umfang: |
8 |
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| Übergeordnetes Werk: |
Enthalten in: Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques - Bredács, M. ELSEVIER, 2023, Amsterdam |
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| Übergeordnetes Werk: |
volume:478 ; year:2015 ; day:1 ; month:12 ; pages:138-145 ; extent:8 |
| Links: |
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| DOI / URN: |
10.1016/j.physb.2015.09.013 |
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ELV029110602 |
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| 520 | |a We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. | ||
| 520 | |a We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. | ||
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| 700 | 1 | |a Bhatt, Samir |4 oth | |
| 700 | 1 | |a Jani, A.R. |4 oth | |
| 700 | 1 | |a Ahuja, B.L. |4 oth | |
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10.1016/j.physb.2015.09.013 doi GBVA2015015000022.pica (DE-627)ELV029110602 (ELSEVIER)S0921-4526(15)30226-X DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Kumar, Kishor verfasserin aut Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. Semiconductor compounds Elsevier X-ray scattering Elsevier Electronic structure Elsevier Density functional theory Elsevier Bhatt, Samir oth Jani, A.R. oth Ahuja, B.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:478 year:2015 day:1 month:12 pages:138-145 extent:8 https://doi.org/10.1016/j.physb.2015.09.013 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 478 2015 1 1201 138-145 8 045F 530 |
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10.1016/j.physb.2015.09.013 doi GBVA2015015000022.pica (DE-627)ELV029110602 (ELSEVIER)S0921-4526(15)30226-X DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Kumar, Kishor verfasserin aut Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. Semiconductor compounds Elsevier X-ray scattering Elsevier Electronic structure Elsevier Density functional theory Elsevier Bhatt, Samir oth Jani, A.R. oth Ahuja, B.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:478 year:2015 day:1 month:12 pages:138-145 extent:8 https://doi.org/10.1016/j.physb.2015.09.013 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 478 2015 1 1201 138-145 8 045F 530 |
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10.1016/j.physb.2015.09.013 doi GBVA2015015000022.pica (DE-627)ELV029110602 (ELSEVIER)S0921-4526(15)30226-X DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Kumar, Kishor verfasserin aut Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. Semiconductor compounds Elsevier X-ray scattering Elsevier Electronic structure Elsevier Density functional theory Elsevier Bhatt, Samir oth Jani, A.R. oth Ahuja, B.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:478 year:2015 day:1 month:12 pages:138-145 extent:8 https://doi.org/10.1016/j.physb.2015.09.013 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 478 2015 1 1201 138-145 8 045F 530 |
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10.1016/j.physb.2015.09.013 doi GBVA2015015000022.pica (DE-627)ELV029110602 (ELSEVIER)S0921-4526(15)30226-X DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Kumar, Kishor verfasserin aut Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. Semiconductor compounds Elsevier X-ray scattering Elsevier Electronic structure Elsevier Density functional theory Elsevier Bhatt, Samir oth Jani, A.R. oth Ahuja, B.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:478 year:2015 day:1 month:12 pages:138-145 extent:8 https://doi.org/10.1016/j.physb.2015.09.013 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 478 2015 1 1201 138-145 8 045F 530 |
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10.1016/j.physb.2015.09.013 doi GBVA2015015000022.pica (DE-627)ELV029110602 (ELSEVIER)S0921-4526(15)30226-X DE-627 ger DE-627 rakwb eng 530 530 DE-600 540 VZ 51.30 bkl Kumar, Kishor verfasserin aut Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations 2015transfer abstract 8 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. Semiconductor compounds Elsevier X-ray scattering Elsevier Electronic structure Elsevier Density functional theory Elsevier Bhatt, Samir oth Jani, A.R. oth Ahuja, B.L. oth Enthalten in Elsevier Bredács, M. ELSEVIER Towards circular plastics: Density and MFR prediction of PE with IR spectroscopic techniques 2023 Amsterdam (DE-627)ELV010517057 volume:478 year:2015 day:1 month:12 pages:138-145 extent:8 https://doi.org/10.1016/j.physb.2015.09.013 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA GBV_ILN_203 GBV_ILN_227 GBV_ILN_2010 51.30 Werkstoffprüfung Werkstoffuntersuchung VZ AR 478 2015 1 1201 138-145 8 045F 530 |
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electronic and optical response of zirconium sulphoselenides: compton spectroscopy and first-principles calculations |
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Electronic and optical response of zirconium sulphoselenides: Compton spectroscopy and first-principles calculations |
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We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. |
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We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. |
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We present the first-ever experimental Compton profiles (CPs) of ZrSSe2 and ZrS1.5Se1.5 using 100 mCi 241Am Compton spectrometer. To analyze the experimental momentum densities, we have computed for the first-time the CPs, energy bands and density of states using linear combination of atomic orbitals (LCAO) method. To model the exchange and correlation effects within LCAO approach, we have considered Hartree–Fock (HF), density functional theory (DFT) with revised functional of Perdew–Becke–Ernzerhof (PBEsol) and hybridization of HF and DFT. Going beyond computation of electronic properties using LCAO method, we have also derived electronic and optical properties using the modified Becke–Johnson (mBJ) potential within full potential linearized augmented plane wave (FP-LAPW) method. There is notable decrease in the energy band gap on replacing S by Se atoms in ZrSSe2 to obtain ZrS1.5Se1.5 composition, which is mainly attributed to readjustment of Zr–4d, S–3p and Se–4p states. It is seen that the CPs based on hybridization of HF and DFT show a better agreement with the experimental profiles than those based on individual HF and DFT-GGA-PBEsol schemes. The optical properties computed using FP-LAPW-mBJ method unambiguously depict feasibility of using both the sulphoselenides in photovoltaics and also utility of ZrS1.5Se1.5 in the field of non-linear optics. |
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