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Vacancy‐ and doping‐dependent electronic and magnetic properties of monolayer SnS 2
Author(s) -
Ullah Hamid,
NoorAAlam Mohammad,
Shin YoungHan
Publication year - 2020
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.16739
Subject(s) - vacancy defect , monolayer , magnetic moment , doping , dopant , materials science , condensed matter physics , cluster (spacecraft) , band gap , electronic structure , crystallography , chemistry , nanotechnology , physics , optoelectronics , computer science , programming language
We have performed first‐principles calculations to investigate the formation and migration of vacancies and doping with M ( M = Ti, V, Co, Mo, W, Re) at the Sn sites and X ( X = O, Se, Te) at the S sites in monolayer SnS 2 . We find that the formation energies for S vacancy under both Sn‐ and S‐rich environments are lower than those for Sn vacancy, indicating that the vacancies at the S sites are likely to be formed during the synthesis. Reducing the possibility of vacancy cluster formation, both the vacancies at the Sn and S sites remain robust due to high migration barrier. Additionally, SnS 2 with the vacancies at the Sn sites induces magnetic ground states with a magnetic moment of 4.00 μ B . Both the Sn‐ and S‐sites vacancies preserve the semiconducting nature of pristine SnS 2 with band gaps of 2.47 eV and 0.30 eV, respectively. Furthermore, we find that the dopants Ti, V, Mo, W, Re can be easily incorporated at the Sn sites in monolayer SnS 2 due to the low formation energies under the S‐rich environment. However, Co may not be easily incorporated into SnS 2 . The doping with M at the Sn sites induces magnetic ground states in non‐magnetic SnS 2 . Additionally, a long‐range magnetic ordering is observed in SnS 2 doped with V, Co, and Mo. In contrast, easy incorporation of O, Se, and Te at the S sites under the Sn‐rich environment has been observed while the semiconducting nature of SnS 2 preserves with small band gaps.