US EPA

4837569 

Journal Article 

Effect of biaxial strain and external electric field on electronic properties of MoS2 monolayer: A first-principle study 

Nguyen, CV; Hieu, NN 

2016 

Yes 

Chemical Physics
ISSN: 0301-0104 

468 

9-14 

10.1016/j.chemphys.2016.01.009 

WOS:000372584000002 

In this work, making use of density functional theory (DFT) computations, we systematically investigate the effect of biaxial strain engineering and external electric field applied perpendicular to the layers on the band gaps and electronic properties of monolayer MoS2. The direct-to-indirect band gaps and semiconductor-to-metal transition are observed in monolayer MoS2 when strain and electric field are applied in our calculation. We show that when the biaxial strain and external electric field are introduced, the electronic properties including band gaps of monolayer MoS2 can be reduced to zero. Our results provide many useful insights for the wide applications of monolayer MoS2 in electronics and optoelectronics. (C) 2016 Elsevier B.V. All rights reserved. 

Molybdenum disulfide; Band structure; Dispersion-corrected density functional theory; Uniaxial strain; Electric field