Ground-state structure of coherent lattice-mismatched zinc-blendeA1−xBxCsemiconductor alloys (x=0.25and 0.75)

Shiyou Chen, X. G. Gong, Su-Huai Wei
2008 Physical Review B  
Using valence force-field and first-principles total-energy calculations, we investigate the relative stability of possible ground-state structures, famatinite, Q8, and Q16, proposed in previous ground-state searches for coherent lattice-mismatched zinc-blende A 1−x B x C ͑x = 0.25 and 0.75͒ semiconductor alloys. Our total-energy calculations show that among all the alloys, the Q8 or Q16 are the possible ground-state structures with the lowest total energies, whereas the famatinite structure is
more » ... not. The observed trends are explained in terms of strain and the Coulomb energy contributions in these lattice-mismatched semiconductor alloys. a 2 ជ = ͗0,1,0͘, and a 3 ជ = ͗0.5, 0.5, 1͘, ͑b͒ Q8 structure with a 1 ជ = ͗2,0,0͘, a 2 ជ = ͗0,1,0͘, and a 3 ជ = ͗1.5, 0.5, 1͘, and ͑c͒ Q16 structure with a 1 ជ = ͗2,0,0͘, a 2 ជ = ͗0,1,0͘, and a 3 ជ = ͗0,0,2͘. PHYSICAL REVIEW B 77, 073305 ͑2008͒
doi:10.1103/physrevb.77.073305 fatcat:dtftirvecrayvfixdedwrlm7i4