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First‐Principles Prediction of the Structural, Electronic, and Magnetic Properties of Nonmetal Atoms Doped Single‐Layer CrS 2
Author(s) -
Tian XingHua,
Zhang JianMin
Publication year - 2019
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.201900149
Subject(s) - spintronics , nonmetal , doping , condensed matter physics , materials science , semiconductor , band gap , magnetic semiconductor , magnetic moment , atom (system on chip) , magnetism , nanoelectronics , electronic structure , nanotechnology , ferromagnetism , physics , metal , optoelectronics , computer science , metallurgy , embedded system
The authors have carried out systematic first‐principles calculations to elucidate the effect of a nonmetal atom (B, C, N, P, As, O, or F) substitutional doping at S site on the structural, electronic, and magnetic properties of single‐layer CrS 2 with H phase. The lower formation energy under Cr‐rich condition shows that these doped systems are easy to be realized in experiment. The single‐layer CrS 2 is nonmagnetic semiconductor with a direct band gap of 0.93 eV. The numerical results suggest that the nonmetal atoms can effectively modulate the electronic and magnetic properties of single‐layer CrS 2 . C‐ or O‐doped system is still nonmagnetic semiconductor but the band gap is changed slightly. B‐, N‐, P‐, As‐, or F‐doped system is magnetic compound with total magnetic moments of 1 µ B due to the introduced one extra hole or electron. It is worth mentioning that the P‐doped system is half‐metal and As‐doped system is a spin‐gapless semiconductor. Nonmetal atom doping at anion site is indeed an effective method to tune the electronic and magnetic properties of single‐layer CrS 2 , which have promising applications in spintronics and nanoelectronics.