Electronic and optical properties of Nb/V‐doped WS₂ monolayer: A first‐principles study

Abstract

The electronic, dielectric, and optical properties of pure and Nb/V-doped WS 2 monolayer are being investigated using the first-principles density functional theory (DFT).The electronic band structure calculations reveal that the pure and doped WS 2 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 2 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 2 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 2 monolayer. This study suggests that the WS 2 monolayer can be a possible optical material for optoelectronic applications, and it can also be a replacement of MoS 2 -based future electronics and optoelectronics. | INTRODUCTIONGraphene and graphene-based nanomaterials (graphene derivatives) are well-known and most widely studied. These materials have attracted significant research interest due to their unique physical and

Smart and intelligent optical materials for sensing applications

“…They reported that the Er 3+ /Yb 3+ ion co‐doped PZT phosphor displayed a significant sensitivity change with temperature. Another study by Kumar et al [40] explored the optical, electronic, and dielectric characteristics of pure, Nb‐doped and V‐doped WS 2 monolayers by applying density functional theory (DFT). Doping the Nb/V atoms into the WS 2 monolayer converted the n ‐type semiconductor to a p ‐type semiconductor.…”

“…Furthermore, the decrease in size increased the bandgap energy of the NHPs by ~0.10 eV; these findings may be beneficial for evaluating the material's potential as an electrode to enhance battery capacity. Using DFT, Kumar et al [44] investigated the physical properties of alkali and transition metal hydroxides. These are direct bandgap materials confirmed by first principle electronic structure calculations.…”

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

“…Typically, transition metal dichalcogenides (TMDs) and their 2D structures have been widely reported on in terms of gas adsorptions and detections, based on theoretical calculations [ 17 , 18 , 19 , 20 ]. As proven, these newly discovered 2D materials with semiconducting property undertake admirable chemical interactions with gas molecules and show comparable sensing performance to graphene [ 21 ]. This provides them with admirable potential as novel semiconducting devices with tunable electronic properties for gas-sensing applications.…”

“…This provides them with admirable potential as novel semiconducting devices with tunable electronic properties for gas-sensing applications. Specifically, the WS 2 monolayer, as a 2D layered TMD, has been explored for application in the fields of optical and photoelectric sensors [ 21 , 22 ]. In addition, the WS 2 monolayer has been successfully synthesized by many novel methods, such as chemical vapor deposition at low pressure and sulfurization with WO 3 thin film [ 23 , 24 ].…”

Optical and dielectric response of two‐dimensional WX2 (X = Cl, O, S, Se, Te) monolayers: A comprehensive study based on density functional theory

“…Moreover, these dopants slightly reduce the band gap in WS 2 compared to the pure form. [18] Therefore, in the present work, we systematically investigated the dielectric and optical properties of WX 2 materials with incident photon energy using density functional theory (DFT). The electronic properties are also discussed comprehensively and briefly.…”