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

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

2009-03-08

arxiv.org/abs/0903.1449v1

Phys. Rev. B 80, 113201 (2009)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.80.113201

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.

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