4 citations · 4 across the 3 of their papers we have counts for
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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…
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…
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…
Large enhancement of infrared absorption due to trimer comprised of doping-N and S-S divacancies in the imperfect monolayer MoS2: A first-principles study
Aijun Hong
In this study, we systematically study on crystal and electronic structures and optical absorption properties of perfect monolayer MoS2 (M), M with S vacancy (M@SV), M with N dopin…
Optimizing thermoelectric performances of low-temperature SnSe compounds by electronic structure design
Aijun Hong, Lin Li, Haixia Zhu +3
Recently SnSe compound was reported to have a peak thermoelectric figure-5 of-merit (ZT) of 2.62 at 923 K, but the ZT values at temperatures below 750 K are relatively low. In this…