Abstract Inspired by MoS2-OH bilayer framework (Zhu et al. 2019 [19] ), first principles calculations are applied to explore its possible configurations as well as their electronic and transport properties. The calculated results indicate O-MoS2 and OH…O-MoS2 are two primary configuration in MoS2-OH bilayer. It shows negligible difference in electronic structure between O-MoS2 and pure MoS2, but a flat band arise at the Fermi level in OH…O-MoS2. Their contact characteristics show larger binding energy with selected metals and smaller contact barrier with Pt electrode. Besides, the currents of both O-MoS2 and OH…O-MoS2 are enlarged compared with that of pure MoS2 in finite bias, indicating MoS2-OH bilayer may be potential candidate for future electron device applications.

中文翻译：

---

从理论上探索 MoS2-OH 双层的可能构型、电子和传输特性

摘要 受 MoS2-OH 双层框架 (Zhu et al. 2019 [19] ) 的启发，应用第一性原理计算来探索其可能的配置以及它们的电子和传输特性。计算结果表明 O-MoS2 和 OH…O-MoS2 是 MoS2-OH 双层中的两种主要构型。它显示 O-MoS2 和纯 MoS2 之间的电子结构差异可以忽略不计，但在 OH…O-MoS2 中的费米能级处出现了平坦的带。它们的接触特性显示出与选定金属的结合能较大，与 Pt 电极的接触势垒较小。此外，在有限偏压下，O-MoS2 和 OH…O-MoS2 的电流都比纯 MoS2 的电流大，表明 MoS2-OH 双层可能是未来电子器件应用的潜在候选。