Strain effects on effective masses for MoS2 monolayers

Euro-TMCS I: Theory, Modelling and Computational Methods for Semiconductors

物理学;计算机科学

Ortiz, E.R.^1 ; Biel, Blanca^1 ; Donetti, Luca^1 ; Godoy, Andrés^1 ; Gámiz, Francisco^1

Dpto. Electrónica y Tecnología de Computadores, Facultad de Ciencias, CITIC, Universidad de Granada, Campos de Aynadamar, 18071, Spain^1

关键词: Band-gap values;    Effective mass;    External electric field;    External factors;    Strain effect;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/609/1/012008/pdf
DOI  :  10.1088/1742-6596/609/1/012008

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

We have studied the effects of both intrinsic and external factors, such as strain, substrate and electric field, over a MoS2 monolayer, via DFT simulations. From these simulations we computed the system's bandstructure and evaluate the bandgap values, extracting the effective masses as well. Our calculations show a transition between direct and indirect gaps when strain is applied, and also that the bandstructure is barely affected by the presence of a substrate or an external electric field with values up to 1 V/Å.