Oxygen and vacancy defects in silicon. A quantum mechanical characterization through the IR and Raman spectra

作者: Roberto Dovesi , Alexander Platonenko , Francesco Silvio Gentile , Fabien Pascale , Fabio Colasuonno

DOI: 10.1063/5.0044106

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摘要: The Infrared (IR) and Raman spectra of various defects in silicon, containing both oxygen atoms (in the interstitial position, Oi) a vacancy, are computed at quantum mechanical level by using periodic supercell approach based on hybrid functional (B3LYP), an all-electron Gaussian-type basis set, Crystal code. first these is VO: atom, twofold coordinated, saturates unpaired electrons two four carbon neighbors vacancy. remaining vacancy can combine to give triplet (Sz = 1) or singlet 0) state; states investigated for neutral form defect, together with doublet solution, ground state negatively charged defect. Defects two, three, atoms, conjunction V, also as reported many experimental papers: VO2 VOOi (two inside one position between Si atoms) VO2Oi VO22Oi (containing three atoms). This study integrates complements recent investigation referring Oi [Gentile et al., J. Chem. Phys. 152, 054502 (2020)]. A general good agreement observed simulated IR observations VOx (x 1–4) defects.

参考文章(18)
B. Pajot, Chapter 6 Some Atomic Configurations of Oxygen Semiconductors and Semimetals. ,vol. 42, pp. 191- 249 ,(1994) , 10.1016/S0080-8784(08)60249-5
J. H. Parker, D. W. Feldman, M. Ashkin, Raman Scattering by Silicon and Germanium Physical Review. ,vol. 155, pp. 712- 714 ,(1967) , 10.1103/PHYSREV.155.712
L.I. Murin, J. Lennart Lindström, Bengt Gunnar Svensson, Vladimir P. Markevich, Anthony R. Peaker, Charalamos A. Londos, VOn (n >= 3) defects in irradiated and heat-treated silicon Solid State Phenomena. pp. 267- 272 ,(2005) , 10.4028/WWW.SCIENTIFIC.NET/SSP.108-109.267
F.A. Abou-el-Fotouh, R.C. Newman, Electron irradiation damage in silicon containing carbon and diffused 18O Solid State Communications. ,vol. 15, pp. 1409- 1411 ,(1974) , 10.1016/0038-1098(74)91391-X
M. Pesola, J. von Boehm, T. Mattila, R. M. Nieminen, Computational study of interstitial oxygen and vacancy-oxygen complexes in silicon Physical Review B. ,vol. 60, pp. 11449- 11463 ,(1999) , 10.1103/PHYSREVB.60.11449
Chengteh Lee, Weitao Yang, Robert G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Physical Review B. ,vol. 37, pp. 785- 789 ,(1988) , 10.1103/PHYSREVB.37.785
Johan Svensson, Bengt G. Svensson, J. Lennart Lindström, Thermal donor formation in electron‐irradiated Czochralski silicon Applied Physics Letters. ,vol. 49, pp. 1435- 1437 ,(1986) , 10.1063/1.97346
J.L. Lindström, L.I. Murin, B.G. Svensson, V.P. Markevich, T. Hallberg, The VO2* defect in silicon Physica B-condensed Matter. ,vol. 340, pp. 509- 513 ,(2003) , 10.1016/J.PHYSB.2003.09.146
Absorption of Oxygen in Silicon in the Near and the Far Infrared Proceedings of The Royal Society A: Mathematical, Physical and Engineering Sciences. ,vol. 317, pp. 133- 152 ,(1970) , 10.1098/RSPA.1970.0107
Axel D. Becke, Density-functional thermochemistry. III. The role of exact exchange Journal of Chemical Physics. ,vol. 98, pp. 5648- 5652 ,(1993) , 10.1063/1.464913