Density Functional Study of the Electronic, Elastic, and Lattice Dynamic Properties of SnS2

Zhi-Qiang Zhena, Hai-Yan Wangb aSchool of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China bSchool of Materials and Engineering, Henan Polytechnic University, Jiaozuo 454003, China

Received: November 14, 2019; revised version January 29, 2020; in final form February 6, 2020

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SnS2 is an important disulfide having many excellent properties for application. Here we carried out a first-principles study of its electronic, elastic and lattice dynamic properties. The band structure calculated by the HSE06 functional indicates that SnS2 is an indirect band gap semiconductor with a gap of 2.16 eV. Calculated partial density of states and the Mulliken charges imply that SnS2 is an ionic-covalent compound. Studies unveil that SnS2 is mechanically and dynamically stable, but it is easy to crack along the c-axis. Phonons at its Brillouin zone center were assigned by group theory analysis and their frequencies were computed. Investigation of its Born effective charges and dielectric constants reveals that ions have a larger dielectric contribution than electrons in the ab plane, but they almost have no contribution along the c direction.

DOI:10.12693/APhysPolA.137.1095 PACS numbers: 62.20.de, 63.20.D-, 71.20.-b\\vs*{3pt}