A New Slab Model Approach for Electronic Structure Calculation of Polar Semiconductor Surface

Abstract

A new slab model approach is examined for the electronic structure calculation of a polar semiconductor surface. Our proposed slab model contains fractionally charged H atoms which completely terminate a noninteresting surface of the slab. We have studied in detail the electronic structure of the polar GaAs(001) surface in order to examine the reliability of our slab model. Calculation is performed by the ab initio pseudopotential method. We have found that our slab model can accurately describe a polar semiconductor surface. In addition, this model can greatly reduce the computational time.