309 citations · 641 across the 6 of their papers we have counts for
6 papers
First-principles Study On The Electronic And Optical Properties Of Cubic ABX3 Halide Perovskites
Li Lang, Ji-Hui Yang, Heng-Rui Liu +2
The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calc…
Prediction of (TiO2)x(Cu2O)y Alloys for Photoelectrochemical Water Splitting
Heng-Rui Liu, Ji-Hui Yang, Yue-Yu Zhang +5
The formation of (TiO2)x(Cu2O)y solid-solutions are investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theor…
Origin of the Superior Conductivity of Perovskite Ba(Sr)SnO3
Heng-Rui Liu, Ji-Hui Yang, H. J. Xiang +2
ASnO3 (A=Ba, Sr) are unique perovskite oxides in that they have superior electron conductivity despite their wide optical band gaps. Using first-principles band structure calculati…
First-principles study on the effective masses of zinc-blend-derived Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se)
Heng-Rui Liu, Shiyou Chen, Ying-Teng Zhai +3
The electron and hole effective masses of kesterite (KS) and stannite (ST) structured Cu_2Zn-IV-VI_4 (IV = Sn, Ge, Si and VI = S, Se) semiconductors are systematically studied usin…
Si3AlP: A new promising material for solar cell absorber
Ji-Hui Yang, Yingteng Zhai, Hengrui Liu +3
First-principles calculations are performed to study the structural and optoelectronic properties of the newly synthesized nonisovalent and lattice-matched (Si2)0.6(AlP)0.4 alloy […
First Principles Study of Adsorption of on Al Surface with Hybrid Functionals
Heng-Rui Liu, Hongjun Xiang, X. G. Gong
Adsorption of molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of molecule on the Al(111)…