Pseudo-Hydrogen Passivation: A Novel Way to Calculate Absolute Surface Energy of Zinc Blende (111)/((1)over-bar(1)over-bar(1)over-bar) Surface
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AbstractDetermining 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)/((1) over bar(1) over bar(1) over bar) 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.
All Author(s) ListZhang YO, Zhang JZ, Tse KF, Wong L, Chan CK, Deng B, Zhu JY
Journal nameScientific Reports
Volume Number6
LanguagesEnglish-United Kingdom
Web of Science Subject CategoriesMultidisciplinary Sciences; Science & Technology - Other Topics

Last updated on 2021-22-09 at 02:07