论文标题
Janus Smose/Mox $ _2 $（X = S，SE）的电子和结构特性
Electronic and Structural Properties of Janus SMoSe/MoX$_2$ (X=S,Se) In-plane Heterojunctions: A DFT Study
论文作者
论文摘要
使用密度函数理论计算，研究了Janus Mosse/Mox/Mox $ _2 $（X = S，SE）的电子和结构性能，具有单原子空缺。这些结构的稳定性通过凝聚力计算验证。结果表明，单原子空缺诱导了平坦的Midgap状态的出现，并且将大量电荷定位在这些缺陷的附近。结果，这些异质结出了固有的偶极力矩。无论其化学物质如何，都没有通过从晶格中去除原子来指出键的重建。我们的计算预测了1.6-1.7 eV之间的间接电子带隙值。
The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified from cohesion energy calculations. Results showed that single-atom vacancies induce the appearance of flat midgap states, and a substantial amount of charge is localized in the vicinity of these defects. As a consequence, these heterojunctions presented an intrinsic dipole moment. No bond reconstructions were noted by removing an atom from the lattice, regardless of its chemical species. Our calculations predicted indirect electronic bandgap values between 1.6-1.7 eV.
