Density functional study of non-polar surfaces of wurtzite CdSe

Abstract

A density functional method is employed to study reconstructions of wurtzite CdSe ( 1 0 1 ¯ 0 ) and ( 1 1 2 ¯ 0 ) non-polar surfaces. The reconstruction parameters were found to be in good agreement with experiment. The work function and surface energies of the two surfaces was also calculated. The ( 1 0 1 ¯ 0 ) surface was found to have a considerably larger reconstruction energy.