論文

査読有り
2017年4月

Importance of bulk states for the electronic structure of semiconductor surfaces: implications for finite slabs

JOURNAL OF PHYSICS-CONDENSED MATTER
  • Keisuke Sagisaka
  • ,
  • Jun Nara
  • ,
  • David Bowler

29
14
開始ページ
145502-1
終了ページ
145502-8
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1088/1361-648X/aa5f91
出版者・発行元
IOP PUBLISHING LTD

We investigate the influence of slab thickness on the electronic structure of the Si(100)-p(2x2) surface in density functional theory (DFT) calculations, considering both density of states and band structure. Our calculations, with slab thicknesses of up to 78 atomic layers, reveal that the slab thickness profoundly affects the surface band structure, particularly the dangling bond states of the silicon dimers near the Fermi level. We find that, to precisely reproduce the surface bands, the slab thickness needs to be large enough to completely converge the bulk bands in the slab. In the case of the Si(100) surface, the dispersion features of the surface bands, such as the band shape and width, converge when the slab thickness is larger than 30 layers. Complete convergence of both the surface and bulk bands in the slab is only achieved when the slab thickness is greater than 60 layers.

Web of Science ® 被引用回数 : 10

リンク情報
DOI
https://doi.org/10.1088/1361-648X/aa5f91
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000395976700001&DestApp=WOS_CPL
ID情報
  • DOI : 10.1088/1361-648X/aa5f91
  • ISSN : 0953-8984
  • eISSN : 1361-648X
  • Web of Science ID : WOS:000395976700001

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