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Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study

We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A(2)B(2)PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices. The calculations have been performed using a generalized gradient approximation for the exchan...

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Detalles Bibliográficos
Autores principales: Bijoy, T. K., Murugan, P., Kumar, Vijay
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9052028/
https://www.ncbi.nlm.nih.gov/pubmed/35497117
http://dx.doi.org/10.1039/d0ra02007a
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author Bijoy, T. K.
Murugan, P.
Kumar, Vijay
author_facet Bijoy, T. K.
Murugan, P.
Kumar, Vijay
author_sort Bijoy, T. K.
collection PubMed
description We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A(2)B(2)PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices. The calculations have been performed using a generalized gradient approximation for the exchange–correlation functional and including van der Waals interactions. Our results show that the double helices crystallize in a monoclinic lattice with van der Waals type weak interactions between the double helices. In all cases except Ge(2)Cl(2)PN, the solids are stable with a binding energy between the double helices ranging from 0.06 eV per atom to 0.09 eV per atom and inter-double helices separation of more than 3.33 Å. All the solids are semiconducting. Further calculations have been done by using meta-GGA with a modified Becke–Johnson functional to obtain better band gaps, which are found to lie in the range of 0.91 eV to 1.49 eV. In the case of Ge(2)Br(2)PN the solid is a direct band gap semiconductor although the isolated double helix has an indirect band gap and it is suggested to be interesting for photovoltaic, and other optoelectronic applications. The charge transfer between the atoms has been studied using Bader charge analysis and the DDEC6 method in the CHARGEMOL program, which suggests charge transfer from the outer helix to the inner helix.
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spelling pubmed-90520282022-04-29 Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study Bijoy, T. K. Murugan, P. Kumar, Vijay RSC Adv Chemistry We report the results of density functional theory calculations on the atomic and electronic structure of solids formed by assembling A(2)B(2)PN (A = Ge and Sn, B = Cl, Br, and I) inorganic double helices. The calculations have been performed using a generalized gradient approximation for the exchange–correlation functional and including van der Waals interactions. Our results show that the double helices crystallize in a monoclinic lattice with van der Waals type weak interactions between the double helices. In all cases except Ge(2)Cl(2)PN, the solids are stable with a binding energy between the double helices ranging from 0.06 eV per atom to 0.09 eV per atom and inter-double helices separation of more than 3.33 Å. All the solids are semiconducting. Further calculations have been done by using meta-GGA with a modified Becke–Johnson functional to obtain better band gaps, which are found to lie in the range of 0.91 eV to 1.49 eV. In the case of Ge(2)Br(2)PN the solid is a direct band gap semiconductor although the isolated double helix has an indirect band gap and it is suggested to be interesting for photovoltaic, and other optoelectronic applications. The charge transfer between the atoms has been studied using Bader charge analysis and the DDEC6 method in the CHARGEMOL program, which suggests charge transfer from the outer helix to the inner helix. The Royal Society of Chemistry 2020-04-14 /pmc/articles/PMC9052028/ /pubmed/35497117 http://dx.doi.org/10.1039/d0ra02007a Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by-nc/3.0/
spellingShingle Chemistry
Bijoy, T. K.
Murugan, P.
Kumar, Vijay
Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study
title Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study
title_full Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study
title_fullStr Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study
title_full_unstemmed Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study
title_short Atomic and electronic structure of solids of Ge(2)Br(2)PN, Ge(2)I(2)PN, Sn(2)Cl(2)PN, Sn(2)Br(2)PN and Sn(2)I(2)PN inorganic double helices: a first principles study
title_sort atomic and electronic structure of solids of ge(2)br(2)pn, ge(2)i(2)pn, sn(2)cl(2)pn, sn(2)br(2)pn and sn(2)i(2)pn inorganic double helices: a first principles study
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9052028/
https://www.ncbi.nlm.nih.gov/pubmed/35497117
http://dx.doi.org/10.1039/d0ra02007a
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AT muruganp atomicandelectronicstructureofsolidsofge2br2pnge2i2pnsn2cl2pnsn2br2pnandsn2i2pninorganicdoublehelicesafirstprinciplesstudy
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