First-Principles Study Based on WS<sub>2</sub>/AlN Hetero-Bilayers

基于密度泛函理论的第一性原理计算研究了WS2/AlN异质双层的电子结构和能带性质。在本文所考虑的六种WS2/AlN异质双层体系中，A1堆叠构型(W原子排列在N原子上，S原子排列在Al原子上)是最稳定的结构。所有WS2/AlN异质双层体系都具有Ⅱ型能带结构，其本征带隙值范围为1.45~1.82 eV，可以有效地分离光和电子–空穴对。从我们的研究结果来看，可以通过不同的堆叠方式来调节电子性质和带隙宽度，同时还能保证Ⅱ型能带对准。对结合能和层间距的计算也揭示了稳定性与不同堆叠方式之间的关系。这种控制表明了WS2/AlN异质结构在未来原子尺度的电子器件中的应用潜能。First-principles calculations based on density functional theory (DFT) have been employed to investigate the electronic structure and band properties of WS2/AlN heterobilayers. Among the six WS2/AlN heterobilayers configurations considered in this study, the A1 stacking configuration (where W atoms are aligned above N atoms and S atoms are aligned above Al atoms) is identified as the most stable structure. All WS2/AlN heterobilayer systems exhibit type-II band alignment, with intrinsic band gap values ranging from 1.45 eV to 1.82 eV, enabling efficient separation of photons and electron-hole pairs. According to our findings, electronic properties and band gap widths can be tuned through different stacking configurations while maintaining type-II band alignment. Calculations of binding energy and interlayer spacing also reveal the relationship between stability and various stacking patterns. This degree of control indicates the potential application of WS2/AlN heterobilayers in future atomic-scale electronic devices.