Defects and light elements (Li, Be, B, C, O and F) driven d0 magnetism in InN monolayer. (November 2020)

• Record Type: Journal Article
• Authors: Kumar, Nilesh; Chaurasiya, Rajneesh; Dixit, Ambesh
• Is Part Of: Vacuum. Volume 181(2020)
• Publication Date: 2020-11
• Subjects: III-V semiconductor -- Indium nitride -- Defects -- d0 dopants -- Magnetism; Vacuum -- Periodicals; 621.55
• DOI: 10.1016/j.vacuum.2020.109720
• Languages: English
• ISSNs: 0042-207X

Abstract

Abstract: We computed structural, electronic, and magnetic properties of pristine and both intrinsic/extrinsic point defects included InN monolayer. The stability of the pristine InN monolayer is confirmed through the phonon band dispersion. InN pristine monolayer exhibits an indirect bandgap, 0.61 eV between M and Γ high symmetry points. InV, NV, (In/N)V vacancies, and antisite defects such as In↔N are considered in InN monolayer, together with light elements, Li, Be, B, C O, and F doping at nitrogen (N) atomic site. We calculated the formation energies for understanding the stability of point defect included and doped InN monolayers. The NV included InN monolayer showed the most stable behaviour among structures. Vacancy defects InV, NV, and (In/N)V included monolayers showed 3.00 μB, 0.00 μB, and 2.00 μB magnetic moment, respectively. However, antisite defects included monolayers showed zero magnetic moment. Further, Be and C doped monolayers showed 0.91 μB and 1.09 μB magnetic moment, respectively, whereas the other dopants showed zero magnetic moment. Thus, the onset of magnetism can be realized in InN monolayer by inducing defects with a maximum of 3.00 μB for InV defects. Highlights: InN monolayer is thermodynamically stable. Nitrogen vacancy defect is the most stable defect. Indium vacancy defect induced the magnetic ordering with 3 μB magnetic moment. B doped InN monolayer is the most stable among all the doped light elements. C doped InN monolayer induced the 1.1 μB magnetic moment.