论文标题
空缺定位对MX2过渡金属二分法生成剂的影响：一项系统的AB-Initio研究
Vacancy localization effects on MX2 transition metal dichalcogenides: a systematic ab-initio study
论文作者
论文摘要
经过广泛研究，二维过渡金属二分法（MX $ _2 $）空缺形成能量学。在Ab-Initio方法中，我们研究了MX $ _2 $系统，其中M = Mo，W，Ni，Pd和Pt，以及X = S，SE和TE。在这里，我们归类于chalcogen空位始终对过渡金属的空缺有利。但是，对于后期过渡金属，PD $ 4D $，PT $ 5D $在实验上是可以实现的，从而在半导体矩阵中带来了局部磁矩。通过量化chalcogen空位的定位状态，我们可以证明它统治了易变的相互作用和相互作用的相互作用，这些相互作用既建立了在半导体间隙内整齐的空位状态的数量，又建立了其电子分散体和SOC拆分。结合了探索系统的不同空缺和相位变异性1T和1H的相位可变性，使我们能够为空位状态定位构建指导图片。
Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify that chalcogen vacancies are always energetic favorable over the transition metal ones. However, for late transition metals Pd $4d$, and Pt $5d$ the metal vacancy are experimentally achievable, bringing up localized magnetic moments within the semiconducting matrix. By quantifying the localization of the chalcogen vacancy states we evidentiate that it rules the intra- and inter-vacancy interactions that establish both the number of vacancy states neatly lying within the semiconducting gap, as well as its electronic dispersion and SOC splitting. Combining different vacancies and phase variability 1T and 1H of the explored systems allow us to construct a guiding picture for the vacancy states localization.
