New manifold two-dimensional single-layer structures of zinc-blende compounds

作者：Tong Chuan Jia^*; Zhang Hui; Zhang Yan Ning; Liu Hao; Liu Li Min

来源：Journal of Materials Chemistry A, 2014, 2(42): 17971-17978.

DOI：10.1039/c4ta03944k

Two-dimensional (2D) materials open up tremendous opportunities for attractive applications in next-generation flexible and transparent nanoelectronic devices. In this work, the structural and electronic properties of 81 single layer structures are systematically examined for the 27 zinc-blende (ZB) materials with the constitutional formula MX by density functional calculations. The calculated results reveal that 38 of them are thermodynamically stable including 12 two-phase coexistence structures. Interestingly, the stable configurations in various MX compounds are correlated with the atomic radius and electronegativity difference of constituent elements X and M. The atomic and electronic properties of novel materials are greatly dependent on the stable phase structures. The stable single-layer ZB structures exhibit versatile electronic properties, such as tunable band gaps, strong optical absorption in the solar spectrum and suitable band edge positions, thus such 2D materials are potential photocatalysts for water-splitting.

• 出版日期2014-11-14
• 单位北京计算科学研究中心; 沈阳大学