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Determining accurate absolute surface energies for polar surfaces ofsemiconductors has been a great challenge in decades. Here, we proposepseudo-hydrogen passivation to calculate them, using density functional theoryapproaches. By calculating the energy contribution from pseudo-hydrogen usingeither a pseudo molecule method or a tetrahedral cluster method, we obtained(111) surfaces energies of Si, GaP, and ZnS with high self-consistency. Thismethod quantitatively confirms that surface energy is determined by the numberand the energy of dangling bonds of surface atoms. Our findings may greatlyenhance the basic understandings of different surfaces and lead to novelstrategies in the crystal growth.

Pseudo-Hydrogen Passivation_A Novel Way to Calculate Absolute Surface Energy of Zinc Blende (111) Surface