基于密度泛函理论对二维 XI（X=Si、Ge、Sn、Pb）单层的理论预测。

Theoretical prediction of 2D XI (X=Si, Ge, Sn, Pb) monolayers by density functional theory.

机构信息

Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran.

Computational Laboratory for Advanced Materials and Structures, Advanced Institute of Materials Science, Ton Duc Thang University, Ho Chi Minh City, Viet Nam; Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam.

出版信息

J Mol Graph Model. 2020 Mar;95:107501. doi: 10.1016/j.jmgm.2019.107501. Epub 2019 Nov 19.

DOI:10.1016/j.jmgm.2019.107501

PMID:31787502

Abstract

Two dimensional monolayer semiconductors play an important role in designing opto-electronic devices for applications. In this paper, through the properties of the density functional theory, by running a series of first principles computations, the stability and the electronic properties of XI (X = Si, Ge, Sn, Pb) monolayer structures is investigated. Our calculations indicate that 2D SiI, GeI, SnI, and PbI monolayer materials show good stabilities. Accessing on their electronic properties indicates that they have semiconducting nature with strain tunable indirect band gaps of 2.38, 2.80, 2.72, and 3.23 eV respectively which are obtained by functional (HSE06) level of theory. The obtained electronic properties can be effectively tuned by strain effects suggests the predicted 2D monolayer materials for application in new opto-electronic devices.

摘要

二维单层半导体在设计用于应用的光电设备中起着重要作用。在本文中，通过密度泛函理论的性质，通过运行一系列第一性原理计算，研究了 XI（X = Si、Ge、Sn、Pb）单层结构的稳定性和电子性质。我们的计算表明，二维 SiI、GeI、SnI 和 PbI 单层材料具有良好的稳定性。从它们的电子性质来看，它们具有半导体性质，应变可调间接带隙分别为 2.38、2.80、2.72 和 3.23 eV，这是通过功能（HSE06）水平理论获得的。通过应变效应获得的有效电子性质可以有效地进行调整，这表明所预测的二维单层材料可用于新型光电设备。