文章基本信息

标题：Giant renormalization of dopant impurity levels in 2D semiconductor MoS 2
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作者：Jeongwoon Hwang ; Chenxi Zhang ; Yong-Sung Kim 等
期刊名称：Scientific Reports
电子版ISSN：2045-2322
出版年度：2020
卷号：10
期号：1
页码：1-8
DOI：10.1038/s41598-020-61675-y
出版社：Springer Nature
摘要：Substitutional doping in 2D semiconductor MoS2 was investigated by charge transition level (CTL) calculations for Nitrogen group (N, P, As, Sb) and Halogen group (F, Cl, Br, I) dopants at the S site of monolayer MoS2. Both n-type and p-type dopant levels are calculated to be deep mid-gap states (~1 eV from band edges) from DFT total energy-based CTL and separate DFT GW calculations. The deep dopant levels result from the giant renormalization of hydrogen-like defect states by reduced dielectric screening in ultrathin 2D films. Theoretical analysis based on Keldysh formulation provides a consistent impurity binding energy of ~1 eV for dielectric thin films. These findings of intrinsic deep impurity levels in 2D semiconductors MoS2 may be applicable to diverse novel emerging device applications.