First-principles study on absolute band edge positions for II-VI semiconductors at (1 1 0) surface

Zhaohui Zhou; Jinwen Shi; Po Wu; Mingtao Li; Liejin Guo

doi:10.1016/j.cplett.2011.07.065

First-principles study on absolute band edge positions for II-VI semiconductors at (1 1 0) surface

Zhaohui Zhou
, Jinwen Shi
, Po Wu
, Mingtao Li
, Liejin Guo

School of Energy and Power Engineering

Xi'an Jiaotong University

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

Using the first-principles method, the absolute band edge positions were calculated for the (1 1 0) surface of zinc-blende type II-VI semiconductors. The thickness of the slab which was used to model the (1 1 0) surface has significant effect on the band edge positions. The variation trend of E _g with the slab thickness is dominated by that of E_CBM, while almost irrespective of E_VBM. This phenomenon can be interpreted by the electron (at CBM) and hole (at VBM) effective masses. The absolute band edge alignments with different slab thickness can give reasonable interpretation for a series of photocatalytic experiments.

Original language	English
Pages (from-to)	72-76
Number of pages	5
Journal	Chemical Physics Letters
Volume	513
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.07.065
State	Published - 6 Sep 2011

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title = "First-principles study on absolute band edge positions for II-VI semiconductors at (1 1 0) surface",

abstract = "Using the first-principles method, the absolute band edge positions were calculated for the (1 1 0) surface of zinc-blende type II-VI semiconductors. The thickness of the slab which was used to model the (1 1 0) surface has significant effect on the band edge positions. The variation trend of E g with the slab thickness is dominated by that of ECBM, while almost irrespective of EVBM. This phenomenon can be interpreted by the electron (at CBM) and hole (at VBM) effective masses. The absolute band edge alignments with different slab thickness can give reasonable interpretation for a series of photocatalytic experiments.",

author = "Zhaohui Zhou and Jinwen Shi and Po Wu and Mingtao Li and Liejin Guo",

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T1 - First-principles study on absolute band edge positions for II-VI semiconductors at (1 1 0) surface

AU - Zhou, Zhaohui

AU - Shi, Jinwen

AU - Wu, Po

AU - Li, Mingtao

AU - Guo, Liejin

PY - 2011/9/6

Y1 - 2011/9/6

N2 - Using the first-principles method, the absolute band edge positions were calculated for the (1 1 0) surface of zinc-blende type II-VI semiconductors. The thickness of the slab which was used to model the (1 1 0) surface has significant effect on the band edge positions. The variation trend of E g with the slab thickness is dominated by that of ECBM, while almost irrespective of EVBM. This phenomenon can be interpreted by the electron (at CBM) and hole (at VBM) effective masses. The absolute band edge alignments with different slab thickness can give reasonable interpretation for a series of photocatalytic experiments.

AB - Using the first-principles method, the absolute band edge positions were calculated for the (1 1 0) surface of zinc-blende type II-VI semiconductors. The thickness of the slab which was used to model the (1 1 0) surface has significant effect on the band edge positions. The variation trend of E g with the slab thickness is dominated by that of ECBM, while almost irrespective of EVBM. This phenomenon can be interpreted by the electron (at CBM) and hole (at VBM) effective masses. The absolute band edge alignments with different slab thickness can give reasonable interpretation for a series of photocatalytic experiments.

UR - https://www.scopus.com/pages/publications/80052263691

U2 - 10.1016/j.cplett.2011.07.065

DO - 10.1016/j.cplett.2011.07.065

M3 - 文章

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SN - 0009-2614

VL - 513

SP - 72

EP - 76

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

First-principles study on absolute band edge positions for II-VI semiconductors at (1 1 0) surface

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