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Changing the Electronic and Magnetic Properties of Monolayer HfS 2 by Doping and Vacancy Defects: Insight from First‐Principles Calculations
Author(s) -
Ali Anwar,
Zhang Jian-Min,
Muhammad Iltaf,
Wei Xiu-Mei,
Ahmad Iqtidar,
Rehman Majeed Ur
Publication year - 2020
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201900768
Subject(s) - monolayer , vacancy defect , spintronics , magnetic moment , condensed matter physics , doping , materials science , magnetism , magnetic semiconductor , transition metal , semiconductor , atom (system on chip) , ferromagnetism , chemistry , nanotechnology , physics , optoelectronics , biochemistry , computer science , embedded system , catalysis
The effects of various vacancies and group‐VIB and VIIB transition metal substitutional doping on the structural, electronic, and magnetic properties of monolayer HfS 2 are studied by first‐principles calculations. The results show that pristine monolayer HfS 2 is a nonmagnetic semiconductor; it becomes a metal on creating a single V 1Hf or V 1S vacancy, whereas it is still a semiconductor on creating V 1Hf+1S divacancy or V 1Hf+2S trivacancy. The V 1Hf single vacancy and V 1Hf+1S divacancy induce magnetic moments of 3.265 and 2.000 μ B , respectively, whereas the V 1S single vacancy and V 1Hf+2S trivacancy do not induce any magnetic moments. One of the group‐VIB and VIIB transition metal atoms substituting for one Hf atom in the monolayer HfS 2 induces magnetic moments of about 2.000 and 3.000 μ B , respectively. Furthermore, the spin‐polarized band structures show that the Cr‐doped monolayer HfS 2 is a magnetic metal, whereas the Mn‐, Tc‐, and Re‐doped monolayer HfS 2 are magnetic semiconductor. The Mo‐ and W‐doped monolayer HfS 2 are magnetic half metal with wide spin‐down bandgaps of 0.975 and 1.074 eV, respectively, and thus can be used in nanoelectronics and spintronics devices.