First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties

The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculati...
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Autor*in:	Guang Wang [verfasserIn] Mengya Huang [verfasserIn] Zhao Ding [verfasserIn] Xiang Guo [verfasserIn] Zhengli Zhang [verfasserIn] Xuefei Liu [verfasserIn] Yi Wang [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2024

Schlagwörter:	First-principles calculations Electronic structure Optical properties Thermal performance

Übergeordnetes Werk:	In: Results in Physics - Elsevier, 2015, 57(2024), Seite 107427-
Übergeordnetes Werk:	volume:57 ; year:2024 ; pages:107427-

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.1016/j.rinp.2024.107427

Katalog-ID:	DOAJ10162364X

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520			\|a The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields.
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700	0		\|a Zhengli Zhang \|e verfasserin \|4 aut
700	0		\|a Xuefei Liu \|e verfasserin \|4 aut
700	0		\|a Yi Wang \|e verfasserin \|4 aut
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publishDate	2024
allfields	10.1016/j.rinp.2024.107427 doi (DE-627)DOAJ10162364X (DE-599)DOAJ0f62f82dd9804e439dca19883eb1330f DE-627 ger DE-627 rakwb eng QC1-999 Guang Wang verfasserin aut First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields. First-principles calculations Electronic structure Optical properties Thermal performance Physics Mengya Huang verfasserin aut Zhao Ding verfasserin aut Xiang Guo verfasserin aut Zhengli Zhang verfasserin aut Xuefei Liu verfasserin aut Yi Wang verfasserin aut In Results in Physics Elsevier, 2015 57(2024), Seite 107427- (DE-627)670211257 (DE-600)2631798-9 22113797 nnns volume:57 year:2024 pages:107427- https://doi.org/10.1016/j.rinp.2024.107427 kostenfrei https://doaj.org/article/0f62f82dd9804e439dca19883eb1330f kostenfrei http://www.sciencedirect.com/science/article/pii/S2211379724001098 kostenfrei https://doaj.org/toc/2211-3797 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 57 2024 107427-
spelling	10.1016/j.rinp.2024.107427 doi (DE-627)DOAJ10162364X (DE-599)DOAJ0f62f82dd9804e439dca19883eb1330f DE-627 ger DE-627 rakwb eng QC1-999 Guang Wang verfasserin aut First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields. First-principles calculations Electronic structure Optical properties Thermal performance Physics Mengya Huang verfasserin aut Zhao Ding verfasserin aut Xiang Guo verfasserin aut Zhengli Zhang verfasserin aut Xuefei Liu verfasserin aut Yi Wang verfasserin aut In Results in Physics Elsevier, 2015 57(2024), Seite 107427- (DE-627)670211257 (DE-600)2631798-9 22113797 nnns volume:57 year:2024 pages:107427- https://doi.org/10.1016/j.rinp.2024.107427 kostenfrei https://doaj.org/article/0f62f82dd9804e439dca19883eb1330f kostenfrei http://www.sciencedirect.com/science/article/pii/S2211379724001098 kostenfrei https://doaj.org/toc/2211-3797 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 57 2024 107427-
allfields_unstemmed	10.1016/j.rinp.2024.107427 doi (DE-627)DOAJ10162364X (DE-599)DOAJ0f62f82dd9804e439dca19883eb1330f DE-627 ger DE-627 rakwb eng QC1-999 Guang Wang verfasserin aut First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields. First-principles calculations Electronic structure Optical properties Thermal performance Physics Mengya Huang verfasserin aut Zhao Ding verfasserin aut Xiang Guo verfasserin aut Zhengli Zhang verfasserin aut Xuefei Liu verfasserin aut Yi Wang verfasserin aut In Results in Physics Elsevier, 2015 57(2024), Seite 107427- (DE-627)670211257 (DE-600)2631798-9 22113797 nnns volume:57 year:2024 pages:107427- https://doi.org/10.1016/j.rinp.2024.107427 kostenfrei https://doaj.org/article/0f62f82dd9804e439dca19883eb1330f kostenfrei http://www.sciencedirect.com/science/article/pii/S2211379724001098 kostenfrei https://doaj.org/toc/2211-3797 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 57 2024 107427-
allfieldsGer	10.1016/j.rinp.2024.107427 doi (DE-627)DOAJ10162364X (DE-599)DOAJ0f62f82dd9804e439dca19883eb1330f DE-627 ger DE-627 rakwb eng QC1-999 Guang Wang verfasserin aut First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields. First-principles calculations Electronic structure Optical properties Thermal performance Physics Mengya Huang verfasserin aut Zhao Ding verfasserin aut Xiang Guo verfasserin aut Zhengli Zhang verfasserin aut Xuefei Liu verfasserin aut Yi Wang verfasserin aut In Results in Physics Elsevier, 2015 57(2024), Seite 107427- (DE-627)670211257 (DE-600)2631798-9 22113797 nnns volume:57 year:2024 pages:107427- https://doi.org/10.1016/j.rinp.2024.107427 kostenfrei https://doaj.org/article/0f62f82dd9804e439dca19883eb1330f kostenfrei http://www.sciencedirect.com/science/article/pii/S2211379724001098 kostenfrei https://doaj.org/toc/2211-3797 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 57 2024 107427-
allfieldsSound	10.1016/j.rinp.2024.107427 doi (DE-627)DOAJ10162364X (DE-599)DOAJ0f62f82dd9804e439dca19883eb1330f DE-627 ger DE-627 rakwb eng QC1-999 Guang Wang verfasserin aut First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties 2024 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields. First-principles calculations Electronic structure Optical properties Thermal performance Physics Mengya Huang verfasserin aut Zhao Ding verfasserin aut Xiang Guo verfasserin aut Zhengli Zhang verfasserin aut Xuefei Liu verfasserin aut Yi Wang verfasserin aut In Results in Physics Elsevier, 2015 57(2024), Seite 107427- (DE-627)670211257 (DE-600)2631798-9 22113797 nnns volume:57 year:2024 pages:107427- https://doi.org/10.1016/j.rinp.2024.107427 kostenfrei https://doaj.org/article/0f62f82dd9804e439dca19883eb1330f kostenfrei http://www.sciencedirect.com/science/article/pii/S2211379724001098 kostenfrei https://doaj.org/toc/2211-3797 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 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_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2038 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4012 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4393 GBV_ILN_4700 AR 57 2024 107427-
language	English
source	In Results in Physics 57(2024), Seite 107427- volume:57 year:2024 pages:107427-
sourceStr	In Results in Physics 57(2024), Seite 107427- volume:57 year:2024 pages:107427-
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	First-principles calculations Electronic structure Optical properties Thermal performance Physics
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container_title	Results in Physics
authorswithroles_txt_mv	Guang Wang @@aut@@ Mengya Huang @@aut@@ Zhao Ding @@aut@@ Xiang Guo @@aut@@ Zhengli Zhang @@aut@@ Xuefei Liu @@aut@@ Yi Wang @@aut@@
publishDateDaySort_date	2024-01-01T00:00:00Z
hierarchy_top_id	670211257
id	DOAJ10162364X
language_de	englisch
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To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. 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callnumber-first	Q - Science
author	Guang Wang
spellingShingle	Guang Wang misc QC1-999 misc First-principles calculations misc Electronic structure misc Optical properties misc Thermal performance misc Physics First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties
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topic_title	QC1-999 First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties First-principles calculations Electronic structure Optical properties Thermal performance
topic	misc QC1-999 misc First-principles calculations misc Electronic structure misc Optical properties misc Thermal performance misc Physics
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title	First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties
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title_full	First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties
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title_sort	first-principles design of msi2n4/wsi2n4 (m = ti, zr, hf): structural stability, thermal, electronic and optical properties
callnumber	QC1-999
title_auth	First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties
abstract	The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields.
abstractGer	The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields.
abstract_unstemmed	The family of two-dimensional MA2Z4 heterostructures has received increasing attention in recent years. To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. The MSi2N4/WSi2N4 materials (where M = Ti, Zr, and Hf) exhibit exceptional characteristics, positioning them as promising candidates for applications in thermoelectric and nanoelectronic fields.
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title_short	First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties
url	https://doi.org/10.1016/j.rinp.2024.107427 https://doaj.org/article/0f62f82dd9804e439dca19883eb1330f http://www.sciencedirect.com/science/article/pii/S2211379724001098 https://doaj.org/toc/2211-3797
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author2	Mengya Huang Zhao Ding Xiang Guo Zhengli Zhang Xuefei Liu Yi Wang
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doi_str	10.1016/j.rinp.2024.107427
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up_date	2024-07-03T21:38:08.455Z
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To investigate the structural stability, electrical structure, optical characteristics, and thermal properties (M = Ti, Zr, and Hf) of MSi2N4/WSi2N4, we have carried out first-principles calculations. The dynamic stability of MSi2N4/WSi2N4 (M = Ti, Zr, and Hf) is confirmed by phonon spectrum analysis. ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have indirect band type with bandgap of 0.37 eV and 0.34 eV, respectively, while TiSi2N4/WSi2N4 exhibits metallic property. At room temperature (300 K), the relative thermal values (CV) of MSi2N4/WSi2N4 (M = Ti, Zr and Hf) vary between 100 and 212.5 JK-1mol−1. Moreover, ZrSi2N4/WSi2N4 and HfSi2N4/WSi2N4 have light absorption qualities below 12 % in both the Ultraviolet and Infrared areas. 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First-principles design of MSi2N4/WSi2N4 (M = Ti, Zr, Hf): Structural stability, thermal, electronic and optical properties

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