3 papers
cond-mat.mtrl-sci2020
Influence of different exchange-correlation potentials on twisted structures of bilayer XS2 (X= Mo, Cr)
Feng Sun, Ting Luo, Lin Li +3
In this work, we employ the LDA, GGA and GGA with four vdW corrections to study crystal and electronic structures of bilayer transition metal dichalcogenides (TMDs) with different…
cond-mat.mtrl-sci2020
Prediction for structure stability and ultrahigh hydrogen evolution performance of monolayer 2H-CrS2
Feng Sun, Aijun Hong, Wenda Zhou +2
By a combination of the first-principles calculations and climbing image nudged elastic band method (ciNEB) we investigate structure stabilities and hydrogen evolution reaction (HE…
cond-mat.mtrl-sci2019
Effects of biaxial strain and local constant potential on electronic structure of monolayer SnSe
Feng Sun, Ting Luo, Lin Li +3
We use the modified Becke-Johnson exchange potential (mBJ) with the spin-orbit coupling effect (SOC) to study effects of biaxial strain and local constant potential on electronic s…