First-Principles Study of Electronic Structure And Physical Properties of MIIIN Semiconductors
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2021-11-01 |
| Journal | Russian Journal of Physical Chemistry B |
| Authors | Haibin Wang, Zhong-Xiang Xie, Zheng Zhou, Yong Zhang, Ke Zhu |
| Institutions | Hunan Institute of Technology |
| Citations | 7 |
Abstract
Section titled āAbstractāFirst-principles total energy calculations, combined with a generalized quasichemical approach to disorder and compositional effects, are used to obtain the electronic densities-of-states (DOS) and the lattice parameter of MIIIN (MIII = InAlGa) semiconductors. The band structures were investigated, and we found most of the MIIIN are direct band-gap semiconductors with diamond and zinc-blende structures, and we also found the DOS of MIIIN have a very resemblant structure, that is because of the similarity electron structure at outer level. In addition, the analysis of formation energy and transition energy level show that the electronic structure of GaN has been to be readily controlled by the addition of dopants such as Mg and In, but AlN is not easily doped with these atoms due to their high defect formation energies relative to Al and N vacancy formation energies. Our calculation results are expected to be a guide for the InAlGaN quaternary alloys in future experiment.