TY - JOUR
T1 - Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping
AU - Bafekry, A.
AU - Faraji, M.
AU - Fadlallah, Mohamed M.
AU - Bagheri Khatibani, A.
AU - abdolahzadeh Ziabari, A.
AU - Ghergherehchi, M.
AU - Nedaei, Sh
AU - Shayesteh, S. Farjami
AU - Gogova, D.
N1 - Publisher Copyright:
© 2021 Elsevier B.V.
PY - 2021/9/1
Y1 - 2021/9/1
N2 - The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i.e., beneficial as spin filters and chemical sensors.
AB - The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i.e., beneficial as spin filters and chemical sensors.
KW - Adsorption of atom
KW - Atomic doping
KW - Density Functional Theory
KW - Electronic and magnetic properties
KW - MoSiN monolayer
KW - Vacancy defect
UR - https://www.scopus.com/pages/publications/85105341562
U2 - 10.1016/j.apsusc.2021.149862
DO - 10.1016/j.apsusc.2021.149862
M3 - Article
AN - SCOPUS:85105341562
SN - 0169-4332
VL - 559
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 149862
ER -