Elimination of S Vacancy as the Cause for the n-Type Behavior of MoS2 from the First-Principles Perspective

Ming-Hui Shang; Huilin Hou; Jinju Zheng; Zuobao Yang; Jing Zhang; Shihao Wei; Xiangmei Duan; Weiyou Yang

doi:10.1021/acs.jpclett.8b02591

Elimination of S Vacancy as the Cause for the n-Type Behavior of MoS₂ from the First-Principles Perspective

J Phys Chem Lett. 2018 Oct 18;9(20):6032-6037. doi: 10.1021/acs.jpclett.8b02591. Epub 2018 Oct 4.

Authors

Ming-Hui Shang^{1

2}, Huilin Hou¹, Jinju Zheng¹, Zuobao Yang¹, Jing Zhang³, Shihao Wei³, Xiangmei Duan³, Weiyou Yang¹

Affiliations

¹ Institute of Material , Ningbo University of Technology , Ningbo 315016 , P. R. China.
² Graduate School of Advanced Integration Science , Chiba University , Chiba 263-8522 , Japan.
³ Faculty of Science , Ningbo University , Ningbo 315211 , P. R. China.

PMID: 30230842
DOI: 10.1021/acs.jpclett.8b02591

Abstract

Molybdenum disulfide (2H-MoS₂) based low-dimensional nanostructure materials have great potential for applications in electronic and optoelectronic devices. However, some of the properties such as the origin of the native n-type electrical conductivity (EC) observed in these materials still remain elusive. Here, the defect properties in the 2H-MoS₂ bulk system are systematically investigated by first-principles calculation to address these issues. We find that the S vacancy V_S with low formation energy cannot be the origin of n-type EC owing to its deep defect levels within the valence band region. All other donor defects such as antisite Mo_S or Mo interstitial Mo_I also have deep levels that can trap electrons leading to depressed EC. S_Mo and S_I could be the origin of the p-type EC in 2H-MoS₂, but the concentrations are expected to be rather low due to their high formation energies and can only be enhanced under S-rich/Mo-poor conditions. These results provide the underlying insights on the defect properties 2H-MoS₂ and explain well the experimental observations.