Absolute deformation potentials of two-dimensional materials

被引：55

作者：

Wiktor, Julia ^{[1
]}

Pasquarello, Alfredo ^{[1
]}

机构：

[1] Ecole Polytech Fed Lausanne, Chaire Simulat Echelle Atom, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2016年 / 94卷 / 24期

基金：

瑞士国家科学基金会;

关键词：

TRANSITION-METAL DICHALCOGENIDES; HEXAGONAL BORON-NITRIDE; 2D SEMICONDUCTOR; STRAIN; OPTOELECTRONICS; MOS2; PHOSPHORENE; MONOLAYER;

D O I：

10.1103/PhysRevB.94.245411

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The absolute positions of the band edges in strained and unstrained materials are determined using the vacuum level as reference. For WSe2, we compare the obtained results with measured shifts of the valence band maximum (VBM) and the conduction band minimum (CBM) induced by uniaxial strain and find a very good agreement. The parameters describing the shifts in the VBM and CBM positions under strain can be used in the modeling of devices such as tunneling field-effect transistors.

引用

页数：8

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