Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds

H. J. Xiang; Su-Huai Wei; Shiyou Chen; X. G. Gong

doi:10.1103/PhysRevB.80.113201

paper

Alloy Stabilized Wurtzite Ground State Structures of Zinc-Blende Semiconducting Compounds

arXiv:0903.1449 · doi:10.1103/PhysRevB.80.113201

Abstract

The ground state structures of the A $_{x}$ B $_{1 - x}$ C wurtzite (WZ) alloys with $x =$ 0.25, 0.5, and 0.75 are revealed by a ground state search using the valence-force field model and density-functional theory total energy calculations. It is shown that the ground state WZ alloy always has a lower strain energy and formation enthalpy than the corresponding zinc-blende (ZB) alloy. Therefore, we propose that the WZ phase can be stabilized through alloying. This novel idea is supported by the fact that the WZ AlP $_{0.5}$ Sb $_{0.5}$ , AlP $_{0.75}$ Sb $_{0.25}$ , ZnS $_{0.5}$ Te $_{0.5}$ , and ZnS $_{0.75}$ Te $_{0.25}$ alloys in the lowest energy structures are more stable than the corresponding ZB alloys. To our best knowledge, this is the first example where the alloy adopts a structure distinct from both parent phases.