Department of Physics, Yeungnam University, Gyeongsan, Gyeongbuk, South Korea.
Department of Physics, Manipal University Jaipur, Jaipur, Rajasthan, India.
Luminescence. 2023 Jul;38(7):1215-1220. doi: 10.1002/bio.4342. Epub 2022 Jul 30.
The electronic, dielectric, and optical properties of pure and Nb/V-doped WS monolayer are being investigated using the first-principles density functional theory (DFT). The electronic band structure calculations reveal that the pure and doped WS monolayer is a direct band gap semiconductor. It is seen that the doping not only slightly reduces the band gap but also changes the n-type character of pure WS monolayer to the p-type character. Hence, it may be useful for channel material in field effect transistors (FETs). Moreover, the optical studies reveal that the WS monolayer shows a significantly good optical response. However, a small ultraviolet shift is observed in the optical response of the doped case compared to the pristine WS monolayer. This study suggests that the WS monolayer can be a possible optical material for optoelectronic applications, and it can also be a replacement of MoS -based future electronics and optoelectronics.
采用第一性原理密度泛函理论（DFT）研究了纯 WS 单层和 Nb/V 掺杂 WS 单层的电子、介电和光学性质。电子能带结构计算表明，纯 WS 单层和掺杂 WS 单层均为直接带隙半导体。可以看出，掺杂不仅略微减小了带隙，而且将纯 WS 单层的 n 型特性改变为 p 型特性。因此，它可能对场效应晶体管（FET）中的沟道材料有用。此外，光学研究表明，WS 单层表现出良好的光学响应。然而，与原始 WS 单层相比，掺杂情况下的光学响应观察到了较小的紫外位移。这项研究表明，WS 单层可以成为用于光电应用的潜在光学材料，它也可以替代基于 MoS 的未来电子学和光电学。
