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The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzitestructures are crucial in determining the thin film growth mode of importantenergy materials. However, the surface energies still remain to be solved dueto the intrinsic difficulty of calculating dangling bond energy ofasymmetrically bonded surface atoms. In this study, we used a pseudo-hydrogenpassivation method to estimate the dangling bond energy and calculate the polarsurfaces of ZnO and GaN. The calculations were based on the pseudo chemicalpotentials obtained from a set of tetrahedral clusters or simplepseudo-molecules, using density functional theory approaches. And the surfaceenergies of (0001)/(000-1) surfaces of wurtzite ZnO and GaN we obtained showedrelatively high self-consistencies. A wedge structure calculation with a newbottom surface passivation scheme of group I and group VII elements was alsoproposed and performed to show converged absolute surface energy of wurtziteZnO polar surfaces, and the result were also compared with the above method.These calculations and comparisons may provide important insights to crystalgrowths of the above materials, thereby leading to significant performanceenhancements of semiconductor devices.

Surface energy calculations from Zinc blende (111)/(-1-1-1) to Wurtzite (0001)/(000-1):a study of ZnO and GaN