Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

Abstract Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fund...

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Autores principales:	Sahib Hasan, Khagendra Baral, Neng Li, Wai-Yim Ching
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/050d6f3ed66f44a18a730cf19780af65
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spelling	oai:doaj.org-article:050d6f3ed66f44a18a730cf19780af652021-12-02T15:36:13ZStructural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations10.1038/s41598-021-89281-62045-2322https://doaj.org/article/050d6f3ed66f44a18a730cf19780af652021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-89281-6https://doaj.org/toc/2045-2322Abstract Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.Sahib HasanKhagendra BaralNeng LiWai-Yim ChingNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-18 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Sahib Hasan Khagendra Baral Neng Li Wai-Yim Ching Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
description	Abstract Chalcogenide semiconductors and glasses have many applications in the civil and military fields, especially in relation to their electronic, optical and mechanical properties for energy conversion and in enviormental materials. However, they are much less systemically studied and their fundamental physical properties for a large class chalcogenide semiconductors are rather scattered and incomplete. Here, we present a detailed study using well defined first-principles calculations on the electronic structure, interatomic bonding, optical, and mechanical properties for 99 bulk chalcogenides including thirteen of these crytals which have never been calculated. Due to their unique composition and structures, these 99 bulk chalcogenides are divided into two main groups. The first group contains 54 quaternary crystals with the structure composition (A2BCQ4) (A = Ag, Cu; B = Zn, Cd, Hg, Mg, Sr, Ba; C = Si, Ge, Sn; Q = S, Se, Te), while the second group contains scattered ternary and quaternary chalcogenide crystals with a more diverse composition (AxByCzQn) (A = Ag, Cu, Ba, Cs, Li, Tl, K, Lu, Sr; B = Zn, Cd, Hg, Al, Ga, In, P, As, La, Lu, Pb, Cu, Ag; C = Si, Ge, Sn, As, Sb, Bi, Zr, Hf, Ga, In; Q = S, Se, Te; $$\hbox {x} = 1$$ x = 1 , 2, 3; $$\hbox {y} = 0$$ y = 0 , 1, 2, 5; $$\hbox {z} = 0$$ z = 0 , 1, 2 and $$\hbox {n} = 3$$ n = 3 , 4, 5, 6, 9). Moreover, the total bond order density (TBOD) is used as a single quantum mechanical metric to characterize the internal cohesion of these crystals enabling us to correlate them with the calculated properties, especially their mechanical properties. This work provides a very large database for bulk chalcogenides crucial for the future theoretical and experimental studies, opening opportunities for study the properties and potential application of a wide variety of chalcogenides.
format	article
author	Sahib Hasan Khagendra Baral Neng Li Wai-Yim Ching
author_facet	Sahib Hasan Khagendra Baral Neng Li Wai-Yim Ching
author_sort	Sahib Hasan
title	Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
title_short	Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
title_full	Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
title_fullStr	Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
title_full_unstemmed	Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
title_sort	structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/050d6f3ed66f44a18a730cf19780af65
work_keys_str_mv	AT sahibhasan structuralandphysicalpropertiesof99complexbulkchalcogenidescrystalsusingfirstprinciplescalculations AT khagendrabaral structuralandphysicalpropertiesof99complexbulkchalcogenidescrystalsusingfirstprinciplescalculations AT nengli structuralandphysicalpropertiesof99complexbulkchalcogenidescrystalsusingfirstprinciplescalculations AT waiyimching structuralandphysicalpropertiesof99complexbulkchalcogenidescrystalsusingfirstprinciplescalculations
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Structural and physical properties of 99 complex bulk chalcogenides crystals using first-principles calculations

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