Chemical Trend of Transition-Metal Doping in WSe2

Han, Dan; Ming, Wenmei; Xu, Haixuan; Chen, Shiyou; Sun, Deyan; Du, Mao-Hua

doi:10.1103/PhysRevApplied.12.034038

Title: Chemical Trend of Transition-Metal Doping in ${W Se}_{2}$

Journal Article · Thu Sep 19 00:00:00 EDT 2019 · Physical Review Applied

DOI:https://doi.org/10.1103/PhysRevApplied.12.034038· OSTI ID:1564195

^[1]; Ming, Wenmei ^[2]; Xu, Haixuan ^[3]; Chen, Shiyou ^[4]; Sun, Deyan ^[4];

^[2]

East China Normal Univ. (ECNU), Shanghai (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Tennessee, Knoxville, TN (United States)
East China Normal Univ. (ECNU), Shanghai (China)

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.

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Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1564195

Journal Information:: Physical Review Applied, Vol. 12, Issue 3; ISSN 2331-7019

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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