[논문]Giant renormalization of dopant impurity levels in 2D semiconductor MoS 2

Hwang, Jeongwoon; Zhang, Chenxi; Kim, Yong-Sung; Wallace, Robert M.; Cho, Kyeongjae

doi:10.1038/s41598-020-61675-y

[해외논문] Giant renormalization of dopant impurity levels in 2D semiconductor MoS 2 원문보기

Scientific reports, v.10, 2020년, pp.4938 -

Hwang, Jeongwoon (Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, Texas 75080 USA) , Zhang, Chenxi (Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, Texas 75080 USA) , Kim, Yong-Sung (Korea Research Institute of Standards and Science, Yuseong, Daejeon 305-340 Korea) , Wallace, Robert M. (Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, Texas 75080 USA) , Cho, Kyeongjae (Department of Materials Science and Engineering, University of Texas at Dallas, Richardson, Texas 75080 USA)

Abstract ▼ AI-Helper

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.

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