Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap

Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed <i>α</i>-TeB and <i>β</i>-TeB monolayers using density functional theory (DFT) combined with the...

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Autores principales:	Yukai Zhang, Xin Qu, Lihua Yang, Xin Zhong, Dandan Wang, Jian Wang, Baiyang Sun, Chang Liu, Jian Lv, Jinghai Yang
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	two-dimensional TeB structures carrier mobility horizonal or lateral heterostructures density functional theory Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/fbddd3c2811b4f8bb62d4d64fc82cdc6
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spelling	oai:doaj.org-article:fbddd3c2811b4f8bb62d4d64fc82cdc62021-11-11T18:25:31ZTwo-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap10.3390/molecules262164041420-3049https://doaj.org/article/fbddd3c2811b4f8bb62d4d64fc82cdc62021-10-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/21/6404https://doaj.org/toc/1420-3049Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed <i>α</i>-TeB and <i>β</i>-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the two structures are indirect bandgap semiconductors with bandgaps of 2.3 and 2.1 eV, respectively. The hole mobility of the <i>β</i>-TeB sheet is up to 6.90 × 10<sup>2</sup> cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>. By reconstructing the two structures, we identified two new horizontal and lateral heterostructures, and the lateral heterostructure presents a direct band gap, indicating more probable applications could be further explored for TeB sheets.Yukai ZhangXin QuLihua YangXin ZhongDandan WangJian WangBaiyang SunChang LiuJian LvJinghai YangMDPI AGarticletwo-dimensional TeB structurescarrier mobilityhorizonal or lateral heterostructuresdensity functional theoryOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6404, p 6404 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	two-dimensional TeB structures carrier mobility horizonal or lateral heterostructures density functional theory Organic chemistry QD241-441
spellingShingle	two-dimensional TeB structures carrier mobility horizonal or lateral heterostructures density functional theory Organic chemistry QD241-441 Yukai Zhang Xin Qu Lihua Yang Xin Zhong Dandan Wang Jian Wang Baiyang Sun Chang Liu Jian Lv Jinghai Yang Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
description	Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In this work, we proposed <i>α</i>-TeB and <i>β</i>-TeB monolayers using density functional theory (DFT) combined with the particle swarm-intelligent global structure search method. The high dynamical and thermal stabilities of two TeB structures indicate high feasibility for experimental synthesis. The electronic structure calculations show that the two structures are indirect bandgap semiconductors with bandgaps of 2.3 and 2.1 eV, respectively. The hole mobility of the <i>β</i>-TeB sheet is up to 6.90 × 10<sup>2</sup> cm<sup>2</sup> V<sup>−1</sup> s<sup>−1</sup>. By reconstructing the two structures, we identified two new horizontal and lateral heterostructures, and the lateral heterostructure presents a direct band gap, indicating more probable applications could be further explored for TeB sheets.
format	article
author	Yukai Zhang Xin Qu Lihua Yang Xin Zhong Dandan Wang Jian Wang Baiyang Sun Chang Liu Jian Lv Jinghai Yang
author_facet	Yukai Zhang Xin Qu Lihua Yang Xin Zhong Dandan Wang Jian Wang Baiyang Sun Chang Liu Jian Lv Jinghai Yang
author_sort	Yukai Zhang
title	Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
title_short	Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
title_full	Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
title_fullStr	Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
title_full_unstemmed	Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap
title_sort	two-dimensional teb structures with anisotropic carrier mobility and tunable bandgap
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/fbddd3c2811b4f8bb62d4d64fc82cdc6
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_version_	1718431860120354816

Two-Dimensional TeB Structures with Anisotropic Carrier Mobility and Tunable Bandgap

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