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Branch-point energies and band discontinuities of III-nitrides and III-/II-oxides from quasiparticle band-structure calculations

被引：177
作者：
Schleife, A. [1 ]
Fuchs, F.
Roedl, C.
Furthmueller, J.
Bechstedt, F.
机构：
[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany
来源：
APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 01期
关键词：
aluminium compounds; cadmium compounds; conduction bands; density functional theory; gallium compounds; III-V semiconductors; II-VI semiconductors; indium compounds; magnesium compounds; surface conductivity; wide band gap semiconductors; zinc compounds; ELECTRONIC-STRUCTURE; SEMICONDUCTORS; BARRIERS; OFFSETS;
D O I：
10.1063/1.3059569
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Using quasiparticle band structures based on modern electronic-structure theory, we calculate the branch-point energies for zinc blende (GaN, InN), rocksalt (MgO, CdO), wurtzite (AlN, GaN, InN, ZnO), and rhombohedral crystals (In2O3). For InN, CdO, ZnO, and also In2O3 the branch-point energies are located within the lowest conduction band. These predictions are in agreement with observations of surface electron accumulation (InN, CdO) or conducting behavior of the oxides (ZnO, In2O3). The results are used to predict natural band offsets for the materials investigated.
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页数：3
相关论文
共 23 条
[1]  
Aulbur WG, 2000, SOLID STATE PHYS, V54, P1
[2]   ACOUSTIC DEFORMATION POTENTIALS AND HETEROSTRUCTURE BAND OFFSETS IN SEMICONDUCTORS [J].
CARDONA, M ;
CHRISTENSEN, NE .
PHYSICAL REVIEW B, 1987, 35 (12) :6182-6194
[3]   An experimental and theoretical investigation of the electronic structure of CdO [J].
Dou, Y ;
Egdell, RG ;
Law, DSL ;
Harrison, NM ;
Searle, BG .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (38) :8447-8458
[4]   ENERGY BARRIERS AND INTERFACE STATES AT HETEROJUNCTIONS [J].
FLORES, F ;
TEJEDOR, C .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1979, 12 (04) :731-749
[5]   Quasiparticle band structure based on a generalized Kohn-Sham scheme [J].
Fuchs, F. ;
Furthmueller, J. ;
Bechstedt, F. ;
Shishkin, M. ;
Kresse, G. .
PHYSICAL REVIEW B, 2007, 76 (11)
[6]   Indium-oxide polymorphs from first principles: Quasiparticle electronic states [J].
Fuchs, F. ;
Bechstedt, F. .
PHYSICAL REVIEW B, 2008, 77 (15)
[7]   Band structures and optical spectra of InN polymorphs:: Influence of quasiparticle and excitonic effects -: art. no. 205106 [J].
Furthmüller, J ;
Hahn, PH ;
Fuchs, F ;
Bechstedt, F .
PHYSICAL REVIEW B, 2005, 72 (20)
[8]  
Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]
[9]   Determination of the branch-point energy of InN:: Chemical trends in common-cation and common-anion semiconductors [J].
King, P. D. C. ;
Veal, T. D. ;
Jefferson, P. H. ;
Hatfield, S. A. ;
Piper, L. F. J. ;
McConville, C. F. ;
Fuchs, F. ;
Furthmueller, J. ;
Bechstedt, F. ;
Lu, Hai ;
Schaff, W. J. .
PHYSICAL REVIEW B, 2008, 77 (04)
[10]   Universality of electron accumulation at wurtzite c- and a-plane and zinc-blende InN surfaces [J].
King, P. D. C. ;
Veal, T. D. ;
McConville, C. F. ;
Fuchs, F. ;
Furthmueller, J. ;
Bechstedt, F. ;
Schley, P. ;
Goldhahn, R. ;
Schoermann, J. ;
As, D. J. ;
Lischka, K. ;
Muto, D. ;
Naoi, H. ;
Nanishi, Y. ;
Lu, Hai ;
Schaff, W. J. .
APPLIED PHYSICS LETTERS, 2007, 91 (09)
123