AB-INITIO CALCULATIONS OF STRUCTURAL AND ELECTRONIC-PROPERTIES OF PROTOTYPE SURFACES OF GROUP-IV, GROUP-III-V AND GROUP-II-VI SEMICONDUCTORS

In this brief review, structural and electronic properties of technolo gically important semiconductor surfaces are presented and discussed w ith particular emphasis on most recent ab initio results for semi-infi nite and supercell geometries. Most of the results are based on the lo cal density approximation of density functional theory but GW quasipar ticle band structures and results of calculations incorporating self-i nteraction-corrections are included as well. A general picture of the surface reconstruction or relaxation behaviour is developed and the re sulting electronic properties of prototype surfaces of diamond-, zincb lende- and wurtzite-structure crystals are discussed. The systems addr essed comprise reconstructed (001) surfaces of diamond, Si, Ge and SiC , the relaxed (110) surface of SIC and GaAs and nonpolar (<10(1)over b ar 0>) surfaces of wurtzite-structure SiC, ZnO and CdS. A comparing di scussion of the relaxed surfaces of SiC, GaAs and of II-VI compound se miconductors allows to address the physical origins of the relaxation behaviour of these compounds and to identify characteristic difference s and similarities in their relaxation behaviour related to the specif ic heteropolarity or ionicity of these systems. Our results show excel lent agreement with a whole body of experimental data.