Three-Dimensional Topological Insulators in I-III-VI$_2$ and II-IV-V$_2$ Chalcopyrite Semiconductors

Abstract

The recent discovery of topological insulators with exotic metallic surface states has garnered great interest in the fields of condensed matter physics and materials science. A number of spectacular quantum phenomena have been predicted when the surface states are under the influence of magnetism and superconductivity, which could open up new opportunities for technological applications in spintronics and quantum computing. To achieve this goal, material realization of topological insulators with desired physical properties is of crucial importance. Based on first-principles calculations, here we show that a large number of ternary chalcopyrite compounds of composition I-III-VI$_2$ and II-IV-V$_2$ can realize the topological insulating phase in their native states. The crystal structure of chalcopyrites is derived from the frequently used zinc-blende structure, and many of them possess a close lattice match to important mainstream semiconductors, which is essential for a smooth integration into current semiconductor technology. The diverse optical, electrical and structural properties of chalcopyrite semiconductors, and particularly their ability to host room-temperature ferromagnetism, make them appealing candidates for novel spintronic devices.