TY - JOUR
T1 - Band gap modulation of transition-metal dichalcogenide MX2 nanosheets by in-plane strain
AU - Su, Xiangying
AU - Ju, Weiwei
AU - Zhang, Ruizhi
AU - Guo, Chongfeng
AU - Yong, Yongliang
AU - Cui, Hongling
AU - Li, Xiaohong
PY - 2016/10/1
Y1 - 2016/10/1
N2 - The electronic properties of quasi-two-dimensional honeycomb structures of MX2 nanosheets (M=Mo, W and X=S, Se) subjected to in-plane biaxial strain have been investigated using first-principles calculations. We demonstrate that the band gap of MX2 nanosheets can be widely tuned by applying tensile or compressive strain, and these ultrathin materials undergo a universal reversible semiconductor-metal transition at a critical strain. Compared to WX2, MoX2 need a smaller critical tensile strain for the band gap close, and MSe2 need a smaller critical compressive strain than MS2. Taking bilayer MoS2 as an example, the variation of the band structures was studied and the semiconductor-metal transition involves a slightly different physical mechanism between tensile and compressive strain. The ability to tune the band gap of MX2 nanosheets in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of application.
AB - The electronic properties of quasi-two-dimensional honeycomb structures of MX2 nanosheets (M=Mo, W and X=S, Se) subjected to in-plane biaxial strain have been investigated using first-principles calculations. We demonstrate that the band gap of MX2 nanosheets can be widely tuned by applying tensile or compressive strain, and these ultrathin materials undergo a universal reversible semiconductor-metal transition at a critical strain. Compared to WX2, MoX2 need a smaller critical tensile strain for the band gap close, and MSe2 need a smaller critical compressive strain than MS2. Taking bilayer MoS2 as an example, the variation of the band structures was studied and the semiconductor-metal transition involves a slightly different physical mechanism between tensile and compressive strain. The ability to tune the band gap of MX2 nanosheets in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of application.
KW - band engineering
KW - first principles calculation
KW - in-plane strain
KW - transition-metal dichalcogenides nanosheet
UR - http://www.scopus.com/inward/record.url?scp=84975789251&partnerID=8YFLogxK
U2 - 10.1016/j.physe.2016.06.012
DO - 10.1016/j.physe.2016.06.012
M3 - Article
AN - SCOPUS:84975789251
SN - 1386-9477
VL - 84
SP - 216
EP - 222
JO - Physica E: Low-dimensional Systems and Nanostructures
JF - Physica E: Low-dimensional Systems and Nanostructures
ER -