Boron monochalcogenides; stable and strong two-dimensional wide band-gap semiconductors

Bohayra Mortazavi; Timon Rabczuk

doi:10.3390/en11061573

Boron monochalcogenides; stable and strong two-dimensional wide band-gap semiconductors

Bohayra Mortazavi, Timon Rabczuk

College of Engineering

Research output: Contribution to journal › Article › peer-review

37 Citations (Scopus)

Abstract

In this short communication, we conducted first-principles calculations to explore the stability of boron monochalcogenides (BX, X = S, Se or Te), as a new class of two-dimensional (2D) materials. We predicted BX monolayers with two different atomic stacking sequences of ABBA and ABBC, referred in this work to 2H and 1T, respectively. Analysis of phonon dispersions confirm the dynamical stability of BX nanosheets with both 2H and 1T atomic lattices. Ab initio molecular dynamics simulations reveal the outstanding thermal stability of all predicted monolayers at high temperatures over 1500 K. BX structures were found to exhibit high elastic modulus and tensile strengths. It was found that BS and BTe nanosheets can show high stretchability, comparable to that of graphene. It was found that all predicted monolayers exhibit semiconducting electronic character, in which 2H structures present lower band gaps as compared with 1T lattices. The band-gap values were found to decrease from BS to BTe. According to the HSE06 results, 1T-BS and 2H-BTe show, respectively, the maximum (4.0 eV) and minimum (2.06 eV) electronic band gaps. This investigation introduces boron monochalcogenides as a class of 2D semiconductors with remarkable thermal, dynamical, and mechanical stability.

Original language	English
Article number	1573
Journal	Energies
Volume	11
Issue number	6
DOIs	https://doi.org/10.3390/en11061573
Publication status	Published - 2018 Jun

Bibliographical note

Funding Information:
Authors greatly acknowledge the financial support by European Research Council for COMBAT project (grant number 615132).

Funding Information:
Acknowledgments: Authors greatly acknowledge the financial support by European Research Council for COMBAT project (grant number 615132).

Publisher Copyright:
© 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

Keywords

First-principles
Mechanical
Thermal
Two-dimensional semiconductor

ASJC Scopus subject areas

Renewable Energy, Sustainability and the Environment
Energy Engineering and Power Technology
Energy (miscellaneous)
Control and Optimization
Electrical and Electronic Engineering

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.3390/en11061573

Cite this

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abstract = "In this short communication, we conducted first-principles calculations to explore the stability of boron monochalcogenides (BX, X = S, Se or Te), as a new class of two-dimensional (2D) materials. We predicted BX monolayers with two different atomic stacking sequences of ABBA and ABBC, referred in this work to 2H and 1T, respectively. Analysis of phonon dispersions confirm the dynamical stability of BX nanosheets with both 2H and 1T atomic lattices. Ab initio molecular dynamics simulations reveal the outstanding thermal stability of all predicted monolayers at high temperatures over 1500 K. BX structures were found to exhibit high elastic modulus and tensile strengths. It was found that BS and BTe nanosheets can show high stretchability, comparable to that of graphene. It was found that all predicted monolayers exhibit semiconducting electronic character, in which 2H structures present lower band gaps as compared with 1T lattices. The band-gap values were found to decrease from BS to BTe. According to the HSE06 results, 1T-BS and 2H-BTe show, respectively, the maximum (4.0 eV) and minimum (2.06 eV) electronic band gaps. This investigation introduces boron monochalcogenides as a class of 2D semiconductors with remarkable thermal, dynamical, and mechanical stability.",

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AB - In this short communication, we conducted first-principles calculations to explore the stability of boron monochalcogenides (BX, X = S, Se or Te), as a new class of two-dimensional (2D) materials. We predicted BX monolayers with two different atomic stacking sequences of ABBA and ABBC, referred in this work to 2H and 1T, respectively. Analysis of phonon dispersions confirm the dynamical stability of BX nanosheets with both 2H and 1T atomic lattices. Ab initio molecular dynamics simulations reveal the outstanding thermal stability of all predicted monolayers at high temperatures over 1500 K. BX structures were found to exhibit high elastic modulus and tensile strengths. It was found that BS and BTe nanosheets can show high stretchability, comparable to that of graphene. It was found that all predicted monolayers exhibit semiconducting electronic character, in which 2H structures present lower band gaps as compared with 1T lattices. The band-gap values were found to decrease from BS to BTe. According to the HSE06 results, 1T-BS and 2H-BTe show, respectively, the maximum (4.0 eV) and minimum (2.06 eV) electronic band gaps. This investigation introduces boron monochalcogenides as a class of 2D semiconductors with remarkable thermal, dynamical, and mechanical stability.

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Boron monochalcogenides; stable and strong two-dimensional wide band-gap semiconductors

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

UN SDGs

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