Geometric structure of anion vacancy on theInP(110) surface

摘要

We have performed extensive rst-principles calculations to study thegeometric structure of anion vacancy on the (110) surfaces of InP. For (+1) chargedphosphorus vacancy, the nonsymmetric conguration with one rebonded dimer isfavored, while the symmetric conguration shows a saddle point behavior and isobtained only in a symmetry-restricted calculation. The symmetry character of thescanning tunneling microscopy (STM) images for P vacancy on the p-type InP(110) isexplained, according to Ebert et al. explanation, as a result of thermal ipping betweentwo degenerate nonsymmetric congurations. For (-1) charged P vacancy, both thesymmetric and nonsymmetric congurations are local minima, where the symmetricconguration has the lowest energy. Using the nudged elastic band (NEB) method, wehave determined the reaction path and energy barrier between two congurations forboth (+1) and (-1) charged vacancies. The simulated STM images of P vacancy onp-type and n-type InP(110) surfaces are calculated and compared with the availableexperimental results.