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.

journal_name

Sci Rep

journal_title

Scientific reports

authors

Zhang Y,Zhang J,Tse K,Wong L,Chan C,Deng B,Zhu J

doi

10.1038/srep20055

subject

Has Abstract

pub_date

2016-02-01 00:00:00

pages

20055

issn

2045-2322

pii

srep20055

journal_volume

6

pub_type

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