Ab-initio simulation of self-interstitial in germanium

被引:17
作者
Spiewak, P. [1 ,2 ]
Vanhellemont, J. [3 ]
Sueoka, K. [4 ]
Kurzydlowski, K. J. [1 ]
Romandic, I. [5 ]
机构
[1] Warsaw Univ Technol, Fac Mat Sci & Engn, Mat Design Div, PL-02507 Warsaw, Poland
[2] Umicore, PL-01226 Warsaw, Poland
[3] Univ Ghent, Dept Solid State Sci, B-9000 Ghent, Belgium
[4] Okayama Prefectural Univ, Dept Syst Engn, Okayama 7191197, Japan
[5] Umicore EOM, B-2250 Olen, Belgium
关键词
Germanium; Point defects; Diffusion; Ab-initio;
D O I
10.1016/j.mssp.2008.09.002
中图分类号
TM [电工技术]; TN [电子技术、通信技术];
学科分类号
0808 ; 0809 ;
摘要
Density functional theory (DFT) with local density approximation including on-site Coulomb interaction (LDA+U) has been used to calculate the formation energy of the neutral and charged self-interstitial in germanium as a function of the Fermi level. The calculations suggest that the self-interstitial in germanium can exist in four different charge states: 1-, and 0 for the < 110 > split interstitial, 0,1+, and 2+ for the tetrahedral position. The < 110 > split interstitial acts as an acceptor, while the tetrahedral self-interstitial acts as a double donor. Allowing structural changes of the self-interstitial with the charge state, the existence of a "two-state defect" in low-temperature irradiated p-type Ge can be explained. (C) 2008 Elsevier Ltd. All rights reserved.
引用
收藏
页码:328 / 331
页数:4
相关论文
共 24 条
[1]   DENSITY-FUNCTIONAL THEORY AND NIO PHOTOEMISSION SPECTRA [J].
ANISIMOV, VI ;
SOLOVYEV, IV ;
KOROTIN, MA ;
CZYZYK, MT ;
SAWATZKY, GA .
PHYSICAL REVIEW B, 1993, 48 (23) :16929-16934
[2]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[3]   ANNEALING OF RADIATION DEFECTS IN SEMICONDUCTORS [J].
BROWN, WL ;
AUGUSTYNIAK, WM ;
WAITE, TR .
JOURNAL OF APPLIED PHYSICS, 1959, 30 (08) :1258-1268
[4]   Self-interstitial in germanium [J].
Carvalho, A. ;
Jones, R. ;
Janke, C. ;
Goss, J. P. ;
Briddon, P. R. ;
Coutinho, J. ;
Oeberg, S. .
PHYSICAL REVIEW LETTERS, 2007, 99 (17)
[5]   Self-interstitial defect in germanium [J].
da Silva, AJR ;
Janotti, A ;
Fazzio, A ;
Baierle, RJ ;
Mota, R .
PHYSICAL REVIEW B, 2000, 62 (15) :9903-9906
[6]   BOMBARDMENT-PRODUCED DEFECTS IN P-TYPE GERMANIUM AT LOW TEMPERATURES [J].
FLANAGAN, TM ;
KLONTZ, EE .
PHYSICAL REVIEW, 1968, 167 (03) :789-&
[7]   Vacancies and self-interstitials in germanium observed by perturbed angular correlation spectroscopy [J].
Haesslein, H ;
Sielemann, R ;
Zistl, C .
PHYSICAL REVIEW LETTERS, 1998, 80 (12) :2626-2629
[8]   A climbing image nudged elastic band method for finding saddle points and minimum energy paths [J].
Henkelman, G ;
Uberuaga, BP ;
Jónsson, H .
JOURNAL OF CHEMICAL PHYSICS, 2000, 113 (22) :9901-9904
[9]   Effects of cation d states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors [J].
Janotti, Anderson ;
Segev, David ;
Van de Walle, Chris G. .
PHYSICAL REVIEW B, 2006, 74 (04)
[10]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186