  Determining accurate absolute surface energies for polar surfaces of
semiconductors has been a great challenge in decades. Here, we propose
pseudo-hydrogen passivation to calculate them, using density functional theory
approaches. By calculating the energy contribution from pseudo-hydrogen using
either a pseudo molecule method or a tetrahedral cluster method, we obtained
(111) surfaces energies of Si, GaP, and ZnS with high self-consistency. This
method quantitatively confirms that surface energy is determined by the number
and the energy of dangling bonds of surface atoms. Our findings may greatly
enhance the basic understandings of different surfaces and lead to novel
strategies in the crystal growth.
