Structural and electronic properties of MgGe x Sn(1-x)N2 semiconductors: The density functional theory investigation

作     者：K Kanchiang T Cheiwchanchamnangij Y Laosiritaworn S Pramchu A P Jaroenjittichai 

作者机构：Program in Applied Physics Faculty of Science Maejo University Chiang Mai 50290 Thailand Department of Physics Faculty of Science Mahidol University Bangkok 10400 Thailand Department of Physics and Materials Science Faculty of Science Chiang Mai University Chiang Mai 50200 Thailand Center of Excellence in Materials Science and Technology Chiang Mai University Chiang Mai 50200 Thailand 

出 版 物：《Journal of Physics: Conference Series》 

年 卷 期：2018年第1144卷第1期

学科分类：07[理学] 0702[理学-物理学] 

摘      要：In this work, we studied the lattice dynamics and electronic structures of nitride semiconductors MgGe x Sn(1-x)N2, where x = 0, 0.25, 0.5, 0.75 and 1, using density functional theory (DFT) calculations. The core electronic states were represented via ultrasoft pseudo-potentials. From the results, lattice constants of MgGe x Sn(1-x)N2 compounds decrease with increasing Ge concentrations according to the Vegard s law, where the lattice bowing coefficients p a , p b and p c are 0.043, –0.019 and 0.087 Å respectively. For the electronic band structure, the N-p dominated valence band was found to shift down and IV-s dominated conduction band moves up with increasing the Ge concentrations. In addition, the energy gap bowing coefficients p e is 0.916 eV.