TY - JOUR
T1 - Ab initio study of optoelectronic and magnetic properties of Mn-doped ZnS with and without vacancy defects
AU - Khan, Muhammad Sheraz
AU - Shi, Lijie
AU - Ullah, Hamid
AU - Yang, Xiongtao
AU - Zou, Bingsuo
N1 - Publisher Copyright:
© 2019 IOP Publishing Ltd.
PY - 2019/9/4
Y1 - 2019/9/4
N2 - The effect of vacancy defects on optoelectronic and magnetic properties of Mn-doped ZnS have been systematically investigated using first principle approaches. A single Mn substitution at Zn site induces a spin-polarized ground state in pure ZnS with total magnetization 5 μB. Our results for magnetic coupling show that the coupling between Mn spins in pure Mn doped ZnS is antiferromagnetic under the super-exchange mechanism. The existence of native defects has a great influence on the magnetic ground state of Mn-doped ZnS. In particular, a p-type defect such as Zn vacancy play a crucial role in stabilizing ferromagnetic ground state while n-type defect, such as S vacancy, has no effect on the magnetic ground state i.e. the interaction between two Mn spins with S-vacancy remain antiferromagnetic. Furthermore, optical properties such as dielectric functions, absorption coeffiecients, reflectivity and transmissitivity for Mn doped systems with and without vacancy defect were also studied, and we found that an absorption peak was obtained in the infrared region which is attributed to the defect states introduced by Zn vacancy in the system. In a S-vacancy defect system, the peaks in the near infrared and visible region are due to donor states introduced by S vacancy defect and these peaks are produced by electrons flipping from a spin up state to a spin down state. Finally, we also correlated the magnetic interactions with the d-d optical transition in pure Mn-doped ZnS and found that the d-d transitions during optical absorptions are red shifted and blue shifted in FM and AFM coupled Mn ions pair, which is in good agreement with the experimental observations. This study may help to understand the behavior of optical and magnetic properties of DMS under vacancy defects.
AB - The effect of vacancy defects on optoelectronic and magnetic properties of Mn-doped ZnS have been systematically investigated using first principle approaches. A single Mn substitution at Zn site induces a spin-polarized ground state in pure ZnS with total magnetization 5 μB. Our results for magnetic coupling show that the coupling between Mn spins in pure Mn doped ZnS is antiferromagnetic under the super-exchange mechanism. The existence of native defects has a great influence on the magnetic ground state of Mn-doped ZnS. In particular, a p-type defect such as Zn vacancy play a crucial role in stabilizing ferromagnetic ground state while n-type defect, such as S vacancy, has no effect on the magnetic ground state i.e. the interaction between two Mn spins with S-vacancy remain antiferromagnetic. Furthermore, optical properties such as dielectric functions, absorption coeffiecients, reflectivity and transmissitivity for Mn doped systems with and without vacancy defect were also studied, and we found that an absorption peak was obtained in the infrared region which is attributed to the defect states introduced by Zn vacancy in the system. In a S-vacancy defect system, the peaks in the near infrared and visible region are due to donor states introduced by S vacancy defect and these peaks are produced by electrons flipping from a spin up state to a spin down state. Finally, we also correlated the magnetic interactions with the d-d optical transition in pure Mn-doped ZnS and found that the d-d transitions during optical absorptions are red shifted and blue shifted in FM and AFM coupled Mn ions pair, which is in good agreement with the experimental observations. This study may help to understand the behavior of optical and magnetic properties of DMS under vacancy defects.
KW - dilute magnetic semiconductors
KW - half-metal
KW - optical properties
KW - semiconductor
KW - spintronic
UR - http://www.scopus.com/inward/record.url?scp=85073101484&partnerID=8YFLogxK
U2 - 10.1088/1361-648X/ab3b77
DO - 10.1088/1361-648X/ab3b77
M3 - Article
C2 - 31483762
AN - SCOPUS:85073101484
SN - 0953-8984
VL - 31
JO - Journal of Physics Condensed Matter
JF - Journal of Physics Condensed Matter
IS - 48
M1 - 485706
ER -