Ab initio calculations of the structural, electronic and elastic properties of the MZN2 (M=Be, Mg; Z=C, Si) chalcopyrite semiconductors

C. -G. Ma, D. -X. Liu, T. -P. Hu +3

Four ternary semiconductors with the chalcopyrite structure (BeCN2, BeSiN2, MgCN2, and MgSiN2) were studied using the first principles methods. The structural, electronic, optical…