Abstract book - Prof. Per Jensen, Ph.D. - Bergische Universität ...

Poster session, D12 59Rotational States of the Hydrogen Molecule in the Silicon CrystalVladlen V. Melnikov 1 , Sergey N. Yurchenko 21 Siberian Physical-Technical Institute, Tomsk State University, Russia,melnikov@phys.tsu.ru;2 Department of Physics & Astronomy, University College London, UK,s.yurchenko@ucl.ac.uk;Melnikov V.V.Yurchenko S.N.Silicon is the most widely used material in semiconductor devices. Interstitial hydrogenmolecule is a common impurity in crystalline silicon, important for its physical andchemical properties. Because the presence of H 2 is vital for many technologicalprocesses involving semiconductors it has been intensively studied during last 20 years(see for example works [1-4] and references therein). In the present work a theoreticalstudy of the atomic and electronic structure of H 2 in the silicon crystal is carried outusing the density functional theory in conjunction with the generalized gradientapproximation for the exchange-correlation functional. The phonon spectrum of thesystem and the density of states are computed and analysed. The potential energyhypersurface of the interstitial hydrogen molecule in the Silicon crystal at the tetrahedralposition is generated on an extended grid of geometries. This surface is then representedby a symmetrized analytical function and used to calculate the rotational energy levelsof the interstitial hydrogen. The corresponding wavefunctions are used to visualize thedistribution of the H 2 molecule inside the semiconductor crystal. We will discuss thestructural and electronic properties of the system, the isotopic substitution effect, thetranslation and vibration motion of interstitial H 2 , the hydrogen ortho-para conversionetc. Our results are found to be in a good agreement with the theoretical andexperimental data available in the literature.The computational resources for this research were provided by the InterregionalComputational Centre of Tomsk State University (SKIF-Cyberia).References[1] B. Hourahine, R. Jones. Phys. Rev. B. 57, R12, 1998[2] J.A. Zhou, M. Stavola. Phys. Rev. Lett. 83, 1351, 1999[3] M. Stavola, E.E. Chen, W.B. Fowler, G.A. Shi. Physica B. 340-342, 58-66, 2003[4] J. Weber, M. Hiller, E.V. Lavrov. Physica B. 401-402, 91-96, 2007