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A treatment of the surface energy barrier is given for n-type semiconductors in the case of mobile donors. We consider finite grains and solve the Poisson-Boltzmann equation, related to the problem, for one-dimensional (slab shape), two-dimensional (cylindrical-rod shape) and three-dimensional (spherical shape) grain geometries. Analytical solutions are given for the band bending and surface energy...
Atomic geometry and electronic density of states of the wurtzite CdS (1010) cleavage surface have been calculated. Calculations were carried out with two different self-consistent ab initio LDA methods leading to similar results. Surface relaxation is found to be strong: cations relax towards bulk and anions outwards from the surface. This is in accordance with experimental observations and other...
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