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First-principles study on the electronic structures of Cr- and W-doped single-layer MoS2

Wu Mu-Sheng Xu Bo Liu Gang Ouyang Chu-Ying

First-principles study on the electronic structures of Cr- and W-doped single-layer MoS2

Wu Mu-Sheng, Xu Bo, Liu Gang, Ouyang Chu-Ying
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  • Received Date:  07 August 2012
  • Accepted Date:  08 September 2012
  • Published Online:  05 February 2013

First-principles study on the electronic structures of Cr- and W-doped single-layer MoS2

  • 1. College of Physics and Communication Electronics, Jiangxi Normal University, Nanchang 330022, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 10904054), Jiangxi Natural Science Foundation, China (Grant Nos. 2009GQW008, 2010GZW0028), Key Laboratory of Photoelectronics and Telecomm-Unication of Jiangxi Province, China (Jiangxi Normal University) and Cultivating Youths of Outstanding Ability in Jiangxi Normal University, China.

Abstract: We study the electronic properties of Cr- and W-doped single-layer MoS2 using an ab initio method according to the density functional theory. Our calculated results show the energy band structures of MoS2 are significantly affected by Cr doping, but not by W doping at a high doping concentration. The effects of Cr doping manifest as the transition of energy band structure from direct to indirect, and the decrease of band gap. Our further analysis reveals that strain is the direct reason for the change of electronic structure in the Cr-doped MoS2.

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