Ab initio calculations of structural and electronic properties of prototype surfaces of group IV, III–V and II–VI semiconductors

In this brief review, structural and electronic properties of technologically important semiconductor surfaces are presented and discussed with particular emphasis on most recent ab initio results for semi-infinite and supercell geometries. Most of the results are based on the local density approximation of density functional theory but GW quasiparticle band structures and results of calculations incorporating self-interaction-corrections are included as well. A general picture of the surface reconstruction or relaxation behaviour is developed and the resulting electronic properties of prototype surfaces of diamond-, zincblende- and wurtzite-structure crystals are discussed. The systems addressed comprise reconstructed (001) surfaces of diamond, Si, Ge and SiC, the relaxed (110) surface of SiC and GaAs and nonpolar (1010) surfaces of wurtzite-structure SiC, ZnO and CdS. A comparing discussion of the relaxed surfaces of SiC, GaAs and of II–VI compound semiconductors allows to address the physical origins of the relaxation behaviour of these compounds and to identify characteristic differences and similarities in their relaxation behaviour related to the specific heteropolarity or ionicity of these systems. Our results show excellent agreement with a whole body of experimental data.