New crystal structure prediction of fully hydrogenated borophene by first principles calculations

Abstract New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new borophane conformers with much lower total-energy. The most...

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Autores principales:	Zhiqiang Wang, Tie-Yu Lü, Hui-Qiong Wang, Yuan Ping Feng, Jin-Cheng Zheng
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/2c87e6983cdc49c7b45883465ef320cf
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spelling	oai:doaj.org-article:2c87e6983cdc49c7b45883465ef320cf2021-12-02T12:32:34ZNew crystal structure prediction of fully hydrogenated borophene by first principles calculations10.1038/s41598-017-00667-x2045-2322https://doaj.org/article/2c87e6983cdc49c7b45883465ef320cf2017-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-00667-xhttps://doaj.org/toc/2045-2322Abstract New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new borophane conformers with much lower total-energy. The most stable one, washboard-like borophane (W-borophane), has energy about 113.41 meV/atom lower than C-borophane. In order to explain the relative stability of different borophane conformers, the atom configuration, density of states, charge transfer, charge density distribution and defect formation energy of B-H dimer have been calculated. The results show that the charge transfer from B atoms to H atoms is crucial for the stability of borophane. In different borophane conformers, the bonding characteristics between B and H atoms are similar, but the B-B bonds in W-borophane are much stronger than that in C-borophane or other structures. In addition, we examined the dynamical stability of borophane conformers by phonon dispersions and found that the four new conformers are all dynamically stable. Finally the mechanical properties of borophane conformers along an arbitrary direction have been discussed. W-borophane possesses unique electronic structure (Dirac cone), good stability and superior mechanical properties. W-borophane has broad perspective for nano electronic device.Zhiqiang WangTie-Yu LüHui-Qiong WangYuan Ping FengJin-Cheng ZhengNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-11 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Zhiqiang Wang Tie-Yu Lü Hui-Qiong Wang Yuan Ping Feng Jin-Cheng Zheng New crystal structure prediction of fully hydrogenated borophene by first principles calculations
description	Abstract New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new borophane conformers with much lower total-energy. The most stable one, washboard-like borophane (W-borophane), has energy about 113.41 meV/atom lower than C-borophane. In order to explain the relative stability of different borophane conformers, the atom configuration, density of states, charge transfer, charge density distribution and defect formation energy of B-H dimer have been calculated. The results show that the charge transfer from B atoms to H atoms is crucial for the stability of borophane. In different borophane conformers, the bonding characteristics between B and H atoms are similar, but the B-B bonds in W-borophane are much stronger than that in C-borophane or other structures. In addition, we examined the dynamical stability of borophane conformers by phonon dispersions and found that the four new conformers are all dynamically stable. Finally the mechanical properties of borophane conformers along an arbitrary direction have been discussed. W-borophane possesses unique electronic structure (Dirac cone), good stability and superior mechanical properties. W-borophane has broad perspective for nano electronic device.
format	article
author	Zhiqiang Wang Tie-Yu Lü Hui-Qiong Wang Yuan Ping Feng Jin-Cheng Zheng
author_facet	Zhiqiang Wang Tie-Yu Lü Hui-Qiong Wang Yuan Ping Feng Jin-Cheng Zheng
author_sort	Zhiqiang Wang
title	New crystal structure prediction of fully hydrogenated borophene by first principles calculations
title_short	New crystal structure prediction of fully hydrogenated borophene by first principles calculations
title_full	New crystal structure prediction of fully hydrogenated borophene by first principles calculations
title_fullStr	New crystal structure prediction of fully hydrogenated borophene by first principles calculations
title_full_unstemmed	New crystal structure prediction of fully hydrogenated borophene by first principles calculations
title_sort	new crystal structure prediction of fully hydrogenated borophene by first principles calculations
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/2c87e6983cdc49c7b45883465ef320cf
work_keys_str_mv	AT zhiqiangwang newcrystalstructurepredictionoffullyhydrogenatedborophenebyfirstprinciplescalculations AT tieyulu newcrystalstructurepredictionoffullyhydrogenatedborophenebyfirstprinciplescalculations AT huiqiongwang newcrystalstructurepredictionoffullyhydrogenatedborophenebyfirstprinciplescalculations AT yuanpingfeng newcrystalstructurepredictionoffullyhydrogenatedborophenebyfirstprinciplescalculations AT jinchengzheng newcrystalstructurepredictionoffullyhydrogenatedborophenebyfirstprinciplescalculations
_version_	1718394027506663424

New crystal structure prediction of fully hydrogenated borophene by first principles calculations

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