单层
兴奋剂
密度泛函理论
材料科学
过渡金属
电子结构
凝聚态物理
硫族元素
Atom(片上系统)
数码产品
神经形态工程学
光电子学
纳米技术
计算化学
计算机科学
化学
结晶学
物理
物理化学
嵌入式系统
催化作用
机器学习
生物化学
人工神经网络
作者
Vipin Kumar,Siddhesh Khandelwal,Amarjit Khuraijam,N. C. Halder
标识
DOI:10.1016/j.matpr.2022.03.177
摘要
The two dimensional (2D) layered materials have attracted significant research interest from few decades. The layered transition metal dichalcogenides (TMDCs) are also a family member of 2D materials with formula of the type MX2, where M is a transition metal (Mo and W) and X is a chalcogen atom (S and Se). MoS2 and WS2 are being studied among other layered TMDCs. From application point of view, it is necessary to understand the electronic properties of these materials for their potential candidature in the electronic devices. Therefore, a comparative systematic study is presented to understand the electronic properties of pure and doped NbS2 and WS2 monolayer by using the density functional theory (DFT). The electronic properties of WS2 can be tuned by the external perturbations such as doping among others. Here, the change in the electronic properties, like band structure and density of states (DOS), due to the doping effect are being discussed. These properties are further elaborated to understand the effect of doping concentration. The reported results are in good agreement with the experimental observations. These findings suggest that WS2 monolayer may be the potential candidate for future electronic devices like memristors, resistive memory devices, atomic switches, optoelectronic and neuromorphic computing applications.
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