Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors
Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Aman, Salma [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2022transfer abstract |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Thermal and mechanical characterization of fly ash geopolymer with aluminium chloride and potassium hydroxide treated hemp shiv lightweight aggregate - Narattha, Chalermphan ELSEVIER, 2022, Amsterdam [u.a.] |
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| Übergeordnetes Werk: |
volume:142 ; year:2022 ; pages:0 |
| Links: |
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| DOI / URN: |
10.1016/j.mssp.2021.106443 |
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| 245 | 1 | 0 | |a Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors |
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| 520 | |a Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. | ||
| 520 | |a Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. | ||
| 650 | 7 | |a Electronic properties |2 Elsevier | |
| 650 | 7 | |a Zentl phase compounds |2 Elsevier | |
| 650 | 7 | |a Optical properties |2 Elsevier | |
| 650 | 7 | |a Structural properties |2 Elsevier | |
| 650 | 7 | |a Thermoelectric properties |2 Elsevier | |
| 650 | 7 | |a Magnetic properties |2 Elsevier | |
| 700 | 1 | |a Albalawi, Hind |4 oth | |
| 700 | 1 | |a Tahir Farid, Hafiz Muhammad |4 oth | |
| 700 | 1 | |a Mahmoud, Khaled H. |4 oth | |
| 700 | 1 | |a El-Bahy, Zeinhom M. |4 oth | |
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10.1016/j.mssp.2021.106443 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001693.pica (DE-627)ELV056861613 (ELSEVIER)S1369-8001(21)00774-5 DE-627 ger DE-627 rakwb eng 690 VZ 56.45 bkl Aman, Salma verfasserin aut Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Electronic properties Elsevier Zentl phase compounds Elsevier Optical properties Elsevier Structural properties Elsevier Thermoelectric properties Elsevier Magnetic properties Elsevier Albalawi, Hind oth Tahir Farid, Hafiz Muhammad oth Mahmoud, Khaled H. oth El-Bahy, Zeinhom M. oth Enthalten in Elsevier Science Narattha, Chalermphan ELSEVIER Thermal and mechanical characterization of fly ash geopolymer with aluminium chloride and potassium hydroxide treated hemp shiv lightweight aggregate 2022 Amsterdam [u.a.] (DE-627)ELV007709056 volume:142 year:2022 pages:0 https://doi.org/10.1016/j.mssp.2021.106443 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 56.45 Baustoffkunde VZ AR 142 2022 0 |
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10.1016/j.mssp.2021.106443 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001693.pica (DE-627)ELV056861613 (ELSEVIER)S1369-8001(21)00774-5 DE-627 ger DE-627 rakwb eng 690 VZ 56.45 bkl Aman, Salma verfasserin aut Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Electronic properties Elsevier Zentl phase compounds Elsevier Optical properties Elsevier Structural properties Elsevier Thermoelectric properties Elsevier Magnetic properties Elsevier Albalawi, Hind oth Tahir Farid, Hafiz Muhammad oth Mahmoud, Khaled H. oth El-Bahy, Zeinhom M. oth Enthalten in Elsevier Science Narattha, Chalermphan ELSEVIER Thermal and mechanical characterization of fly ash geopolymer with aluminium chloride and potassium hydroxide treated hemp shiv lightweight aggregate 2022 Amsterdam [u.a.] (DE-627)ELV007709056 volume:142 year:2022 pages:0 https://doi.org/10.1016/j.mssp.2021.106443 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 56.45 Baustoffkunde VZ AR 142 2022 0 |
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10.1016/j.mssp.2021.106443 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001693.pica (DE-627)ELV056861613 (ELSEVIER)S1369-8001(21)00774-5 DE-627 ger DE-627 rakwb eng 690 VZ 56.45 bkl Aman, Salma verfasserin aut Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Electronic properties Elsevier Zentl phase compounds Elsevier Optical properties Elsevier Structural properties Elsevier Thermoelectric properties Elsevier Magnetic properties Elsevier Albalawi, Hind oth Tahir Farid, Hafiz Muhammad oth Mahmoud, Khaled H. oth El-Bahy, Zeinhom M. oth Enthalten in Elsevier Science Narattha, Chalermphan ELSEVIER Thermal and mechanical characterization of fly ash geopolymer with aluminium chloride and potassium hydroxide treated hemp shiv lightweight aggregate 2022 Amsterdam [u.a.] (DE-627)ELV007709056 volume:142 year:2022 pages:0 https://doi.org/10.1016/j.mssp.2021.106443 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 56.45 Baustoffkunde VZ AR 142 2022 0 |
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10.1016/j.mssp.2021.106443 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001693.pica (DE-627)ELV056861613 (ELSEVIER)S1369-8001(21)00774-5 DE-627 ger DE-627 rakwb eng 690 VZ 56.45 bkl Aman, Salma verfasserin aut Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Electronic properties Elsevier Zentl phase compounds Elsevier Optical properties Elsevier Structural properties Elsevier Thermoelectric properties Elsevier Magnetic properties Elsevier Albalawi, Hind oth Tahir Farid, Hafiz Muhammad oth Mahmoud, Khaled H. oth El-Bahy, Zeinhom M. oth Enthalten in Elsevier Science Narattha, Chalermphan ELSEVIER Thermal and mechanical characterization of fly ash geopolymer with aluminium chloride and potassium hydroxide treated hemp shiv lightweight aggregate 2022 Amsterdam [u.a.] (DE-627)ELV007709056 volume:142 year:2022 pages:0 https://doi.org/10.1016/j.mssp.2021.106443 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 56.45 Baustoffkunde VZ AR 142 2022 0 |
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10.1016/j.mssp.2021.106443 doi /cbs_pica/cbs_olc/import_discovery/elsevier/einzuspielen/GBV00000000001693.pica (DE-627)ELV056861613 (ELSEVIER)S1369-8001(21)00774-5 DE-627 ger DE-627 rakwb eng 690 VZ 56.45 bkl Aman, Salma verfasserin aut Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors 2022transfer abstract nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. Electronic properties Elsevier Zentl phase compounds Elsevier Optical properties Elsevier Structural properties Elsevier Thermoelectric properties Elsevier Magnetic properties Elsevier Albalawi, Hind oth Tahir Farid, Hafiz Muhammad oth Mahmoud, Khaled H. oth El-Bahy, Zeinhom M. oth Enthalten in Elsevier Science Narattha, Chalermphan ELSEVIER Thermal and mechanical characterization of fly ash geopolymer with aluminium chloride and potassium hydroxide treated hemp shiv lightweight aggregate 2022 Amsterdam [u.a.] (DE-627)ELV007709056 volume:142 year:2022 pages:0 https://doi.org/10.1016/j.mssp.2021.106443 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 56.45 Baustoffkunde VZ AR 142 2022 0 |
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Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors |
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Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. |
| abstractGer |
Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. |
| abstract_unstemmed |
Structural, Optoelectronic, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) Zentl phase compounds in Cmc21 symmetry are investigated using FP-LAPW method with GGA-PBE, GGA-PBEsol, HSE06, G0W0 and GGA-mBJ potentials based on DFT. Estimated structure parameters are well agreement with the experiment. Cohesive energy shows that Ba2CdP2 is more stale then the rest compounds and posses high melting point. Electronic properties shows that all the compounds are direct band gap semiconductors at central symmetry while GGA-mBJ transit the direct band gap nature to indirect nature at ᴦ-H symmetry. The direct band gap values are ranging from 0.74 to 1.47 eV. The calculated band gaps are decreasing with the cation replacement and increasing by hybrid functionals. The result revel that all the compounds are optically active in infrared region of electromagnetic spectrum. Optical properties reveals that these compounds can be used as potential candidate for optoelectronic devices. Due to the narrow band gap semiconducting nature of these compounds their thermoelectric parameters are also calculated which shows that these compounds are efficient to use as the active thermoelectric materials. DFT and Post-DFT calculation indicate the paramagnetic nature of all compounds. |
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Electronic structure, optical, thermoelectric and magnetic properties of A2CdP2 (A = Ca, Sr and Ba) n-type narrow band gap semiconductors |
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