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20 papers
Investigations on Cmc2-SiPX structures and physical properties by first-principles calculations
R. Yang, X. Gao, F. Wu +2
The new structures, Cmc2-SiPX (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional…
A new 2D auxetic CN2 nanostructure with high energy density and mechanical strength
Qun Wei, Ying Yang, Alexander Gavrilov +1
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and…
New stable two dimensional silicon carbide nanosheets
Qun Wei, Ying Yang, Guang Yang +1
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragona…
Accelerating inverse crystal structure prediction by machine learning: a case study of carbon allotropes
Wen Tong, Qun Wei, Haiyan Yan +2
Based on structure prediction method, the machine learning method is used instead of the density function theory (DFT) method to predict the material properties, thereby accelerati…
Enhanced carrier mobility in anisotropic 2D tetrahex-carbon through strain engineering
Xihong Peng, Qun Wei, Guang Yang
A recently predicted two dimensional (2D) carbon allotrope, tetrahex-carbon consisting of tetragonal and hexagonal rings, draws research interests due to its unique mechanical and…
Auxetic tetrahex-carbon with ultrahigh strength and direct band gap
Qun Wei, Guang Yang, Xihong Peng
Tetrahex-carbon is a recently predicted two dimensional (2D) carbon allotrope which is composed of tetragonal and hexagonal rings. Unlike flat graphene, this new 2D carbon structur…