Effect of structural defects on electronic and magnetic properties of ZrS2 monolayer. (April 2018)

• Record Type: Journal Article
• Authors: Wang, Haiyang; Zhao, Xu; Gao, Yonghui; Wang, Tianxing; Wei, Shuyi
• Is Part Of: Superlattices and microstructures. Volume 116(2018)
• Page Start: 164
• Page End: 170
• Publication Date: 2018-04
• Subjects: 2D monolayers -- Transition-metal dichalcogenides -- Vacancy defects; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2018.02.025
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: We aimed at ten configurations of vacancy defects and used the first-principles methods based on density functional theory to research electronic and magnetic properties of ZrS2 monolayer. Results show that the system of two-zirconium vacancy (V2zr ) and one Zr atom + one S atom vacancy (V1Zr+1S ) can induce to total spin magnetic moment of 0.245μB and 0.196μB, respectively. In addition, three and six S atoms vacancy can induce corresponding system to manifest spin magnetic moment of 0.728μB and 3.311μB, respectively. In S atom vacancy defects, vacancy defects can transform the system from semiconductor to metal, several of the Zr atoms and adjacent S atoms display antiferromagnetism coupling in three apart S atom vacancy defects. Vacancy defects can make the intrisic monolayer ZrS2 transform semiconductor into metal. These results are important for the achievement of spin devices based on ZrS2 semiconductor. Highlights: Vacancy defects transforms ZrS2 into metal. Seven types of vacancy defects can manifest magnetic moment. The largest magnetic moment induced by vacancy defects is about 3.3μB .