Alloy Engineering of Defect Properties in Semiconductors: Suppression of Deep Levels in Transition-Metal Dichalcogenides

Bing Huang, Mina Yoon, Bobby G. Sumpter, Su-Huai Wei, and Feng Liu
Phys. Rev. Lett. 115, 126806 – Published 18 September 2015
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Abstract

Developing practical approaches to effectively reduce the amount of deep defect levels in semiconductors is critical for their use in electronic and optoelectronic devices, but this still remains a very challenging task. In this Letter, we propose that specific alloying can provide an effective means to suppress the deep defect levels in semiconductors while maintaining their basic electronic properties. Specifically, we demonstrate that for transition-metal dichalcogenides, such as MoSe2 and WSe2, where anion vacancies are the most abundant defects that can induce deep levels, the deep levels can be effectively suppressed in Mo1xWxSe2 alloys at low W concentrations. This surprising phenomenon is associated with the fact that the band edge energies can be substantially tuned by the global alloy concentration, whereas the defect level is controlled locally by the preferred locations of Se vacancies around W atoms. Our findings illustrate a concept of alloy engineering and provide a promising approach to control the defect properties of semiconductors.

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  • Received 15 May 2015

DOI:https://doi.org/10.1103/PhysRevLett.115.126806

© 2015 American Physical Society

Authors & Affiliations

Bing Huang1,2,3, Mina Yoon3, Bobby G. Sumpter3,4, Su-Huai Wei5, and Feng Liu2

  • 1Beijing Computational Science Research Center, Beijing 100094, China
  • 2Department of Materials Science and Engineering, University of Utah, Salt Lake City, Utah 84112, USA
  • 3Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 4Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA
  • 5National Renewable Energy Laboratory, Golden, Colorado 80401, USA

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Issue

Vol. 115, Iss. 12 — 18 September 2015

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