Structural and chemical changes in binary versus ternary tetrahedral semiconductors.

Abstract

The properties of a prototype ternary semiconductor with the chalcopyrite structure---MgSi${\mathrm{P}}_{2}$---are studied as a function of lattice constant, tetragonal distortion, and anion displacement with the use of the ab initio density-functional method. This system is then used as a general model for understanding the chemical and structural differences between a binary tetrahedral semiconductor (e.g., zinc blende) and its isoelectronic ternary analog (e.g., MgSi${\mathrm{P}}_{2}$).