title: Pseudo-Hydrogen Passivation: A Novel Way to Calculate Absolute Surface Energy of Zinc Blende (111)/(͞1 ͞1 ͞1) Surface.
abstract: 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)/(111) surfaces energies of Si, GaP, GaAs, 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.
authors.affiliation: Department of Physics, the Chinese University of Hong Kong, Hong Kong.
authors.forename: Yiou
authors.initials: Y
authors.lastname: Zhang
authors.affiliation: Department of Physics, the Chinese University of Hong Kong, Hong Kong.
authors.forename: Jingzhao
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Department of Physics, the Chinese University of Hong Kong, Hong Kong.
authors.forename: Kinfai
authors.initials: K
authors.lastname: Tse
authors.affiliation: Department of Physics, the Chinese University of Hong Kong, Hong Kong.
authors.forename: Lun
authors.initials: L
authors.lastname: Wong
authors.affiliation: Department of Physics, the Chinese University of Hong Kong, Hong Kong.
authors.forename: Chunkai
authors.initials: C
authors.lastname: Chan
authors.affiliation: Department of Physics, the Chinese University of Hong Kong, Hong Kong.
authors.forename: Bei
authors.initials: B
authors.lastname: Deng
authors.affiliation: Department of Physics, the Chinese University of Hong Kong, Hong Kong.
authors.forename: Junyi
authors.initials: J
authors.lastname: Zhu
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