Electronic and photocatalytic properties of single-layer Antimonene nanosheets have been investigated. The variation of the energy gap between HOMO and LUMO levels concerning the nanosheet width along with both armchair and zigzag directions has been explored up to 388 atoms. It is shown that the armchair edges in Antimonene nanosheet are chemically more active than that of zigzag edge. Here, we also report that the Antimonene nanosheet can demonstrate photocatalytic properties for the whole range of pH. Besides, the density of energy states for these two frontier orbitals around the energy gap is reported. Interestingly, while the adiabatic electron affinity demonstrates a similar pattern for the two mentioned edges, the adiabatic ionization energy is mainly controlled by the length of the armchair edge.

已经研究了单层锑烯纳米片的电子和光催化性能。关于纳米片宽度以及扶手椅和之字形方向的HOMO和LUMO能级之间的能隙变化已被研究到多达388个原子。结果表明，锑纳米片中的扶手椅边缘在化学上比之字形边缘的活性更高。在这里，我们还报告说，锑烯纳米片可以证明在整个pH范围内都具有光催化性能。此外，还报告了围绕能隙的这两个前沿轨道的能态密度。有趣的是，尽管绝热电子亲和力对于上述两个边缘表现出相似的模式，但绝热电离能主要由扶手椅边缘的长度控制。