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 Repjournal_title
Scientific reportsauthors
Zhang Y,Zhang J,Tse K,Wong L,Chan C,Deng B,Zhu Jdoi
10.1038/srep20055subject
Has Abstractpub_date
2016-02-01 00:00:00pages
20055issn
2045-2322pii
srep20055journal_volume
6pub_type
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