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Title: Chemical Trend of Transition-Metal Doping in W Se 2

Abstract

Transition-metal dichalcogenides (TMDs) are promising nanoscale materials with a wide range of applications. Chemical doping is a powerful tool for tailoring the physical and chemical properties of TMDs for targeted functionalities. As one of the most important TMDs, WSe 2 has great potential for applications in field effect transistor and complementary metal oxide semiconductor technologies for its bipolar dopability. Yet, precise control over the type and density of free carriers remains challenging. First-principles calculations are performed to study intrinsic defects and transition-metal (TM) dopants in WSe 2. Our findings demonstrate that TM doping can effectively control the Fermi level in WSe 2 with no significant compensation by intrinsic defects. Nb and Ta are effective p-type dopants capable of generating a high free hole density in WSe 2. While n-type doping is possible by Re (under the Se-rich condition) and Cu (under the W-rich condition), the doping efficiency is reduced due to the lower attainable dopant concentration and higher ionization energies. The chemical trend in the attainable concentration of various substitutional TM dopants in WSe 2 is largely determined by the competition between the dopant incorporation in WSe 2 and the formation of the secondary phase TMSe 2. Such a competitionmore » is strongly affected by the different crystal environments of the TM ion in TMSe 2 and WSe 2, which determine the crystal field splitting and electron filling of TM d levels and consequently the formation energy of the TM dopant.« less

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [4]; ORCiD logo [2]
  1. East China Normal Univ. (ECNU), Shanghai (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States)
  4. East China Normal Univ. (ECNU), Shanghai (China)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1564195
Grant/Contract Number:  
AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review Applied
Additional Journal Information:
Journal Volume: 12; Journal Issue: 3; Journal ID: ISSN 2331-7019
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE

Citation Formats

Han, Dan, Ming, Wenmei, Xu, Haixuan, Chen, Shiyou, Sun, Deyan, and Du, Mao-Hua. Chemical Trend of Transition-Metal Doping in WSe2. United States: N. p., 2019. Web. doi:10.1103/PhysRevApplied.12.034038.
Han, Dan, Ming, Wenmei, Xu, Haixuan, Chen, Shiyou, Sun, Deyan, & Du, Mao-Hua. Chemical Trend of Transition-Metal Doping in WSe2. United States. doi:10.1103/PhysRevApplied.12.034038.
Han, Dan, Ming, Wenmei, Xu, Haixuan, Chen, Shiyou, Sun, Deyan, and Du, Mao-Hua. Thu . "Chemical Trend of Transition-Metal Doping in WSe2". United States. doi:10.1103/PhysRevApplied.12.034038.
@article{osti_1564195,
title = {Chemical Trend of Transition-Metal Doping in WSe2},
author = {Han, Dan and Ming, Wenmei and Xu, Haixuan and Chen, Shiyou and Sun, Deyan and Du, Mao-Hua},
abstractNote = {Transition-metal dichalcogenides (TMDs) are promising nanoscale materials with a wide range of applications. Chemical doping is a powerful tool for tailoring the physical and chemical properties of TMDs for targeted functionalities. As one of the most important TMDs, WSe2 has great potential for applications in field effect transistor and complementary metal oxide semiconductor technologies for its bipolar dopability. Yet, precise control over the type and density of free carriers remains challenging. First-principles calculations are performed to study intrinsic defects and transition-metal (TM) dopants in WSe2. Our findings demonstrate that TM doping can effectively control the Fermi level in WSe2 with no significant compensation by intrinsic defects. Nb and Ta are effective p-type dopants capable of generating a high free hole density in WSe2. While n-type doping is possible by Re (under the Se-rich condition) and Cu (under the W-rich condition), the doping efficiency is reduced due to the lower attainable dopant concentration and higher ionization energies. The chemical trend in the attainable concentration of various substitutional TM dopants in WSe2 is largely determined by the competition between the dopant incorporation in WSe2 and the formation of the secondary phase TMSe2. Such a competition is strongly affected by the different crystal environments of the TM ion in TMSe2 and WSe2, which determine the crystal field splitting and electron filling of TM d levels and consequently the formation energy of the TM dopant.},
doi = {10.1103/PhysRevApplied.12.034038},
journal = {Physical Review Applied},
number = 3,
volume = 12,
place = {United States},
year = {2019},
month = {9}
}

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