Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains
This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile s...
Ausführliche Beschreibung
Autor*in: |
Pingping Jiang [verfasserIn] Pascal Boulet [verfasserIn] Marie-Christine Record [verfasserIn] |
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E-Artikel |
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Sprache: |
Englisch |
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2021 |
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In: Nanomaterials - MDPI AG, 2012, 11(2021), 10, p 2639 |
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Übergeordnetes Werk: |
volume:11 ; year:2021 ; number:10, p 2639 |
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DOI / URN: |
10.3390/nano11102639 |
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Katalog-ID: |
DOAJ077360702 |
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10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 10, p 2639 |
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10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 10, p 2639 |
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10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 10, p 2639 |
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10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 10, p 2639 |
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10.3390/nano11102639 doi (DE-627)DOAJ077360702 (DE-599)DOAJ64feb1e968b849eb8aca931669e38005 DE-627 ger DE-627 rakwb eng QD1-999 Pingping Jiang verfasserin aut Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains 2021 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. two-dimensional materials chalcogenides photovoltaics DFT calculations QTAIM structure–property relationship Chemistry Pascal Boulet verfasserin aut Marie-Christine Record verfasserin aut In Nanomaterials MDPI AG, 2012 11(2021), 10, p 2639 (DE-627)718627199 (DE-600)2662255-5 20794991 nnns volume:11 year:2021 number:10, p 2639 https://doi.org/10.3390/nano11102639 kostenfrei https://doaj.org/article/64feb1e968b849eb8aca931669e38005 kostenfrei https://www.mdpi.com/2079-4991/11/10/2639 kostenfrei https://doaj.org/toc/2079-4991 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_2055 GBV_ILN_2108 GBV_ILN_2119 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 11 2021 10, p 2639 |
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Structure–Property Relationships in Transition Metal Dichalcogenide Bilayers under Biaxial Strains |
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This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. |
abstractGer |
This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. |
abstract_unstemmed |
This paper reports a Density Functional Theory (DFT) investigation of the electron density and optoelectronic properties of two-dimensional (2D) MX<sub<2</sub< (M = Mo, W and X = S, Se, Te) subjected to biaxial strains. Upon strains ranging from −4% (compressive strain) to +4% (tensile strain), MX<sub<2</sub< bilayers keep the same bandgap type but undergo a non-symmetrical evolution of bandgap energies and corresponding effective masses of charge carriers (m*). Despite a consistency regarding the electronic properties of Mo- and WX<sub<2</sub< for a given X, the strain-induced bandgap shrinkage and m* lowering are strong enough to alter the strain-free sequence MTe<sub<2</sub<, MSe<sub<2</sub<, MS<sub<2</sub<, thus tailoring the photovoltaic properties, which are found to be direction dependent. Based on the quantum theory of atoms in molecules, the bond degree (BD) at the bond critical points was determined. Under strain, the X-X BD decreases linearly as X atomic number increases. However, the kinetic energy per electron G/ρ at the bond critical point is independent of strains with the lowest values for X = Te, which can be related to the highest polarizability evidenced from the dielectric properties. A cubic relationship between the absolute BD summation of M-X and X-X bonds and the static relative permittivity was observed. The dominant position of X-X bond participating in this cubic relationship in the absence of strain was substantially reinforced in the presence of strain, yielding the leading role of the X-X bond instead of the M-X one in the photovoltaic response of 2D MX<sub<2</sub< material. |
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