Electronic structure and non-linear optical properties of superlattices based on quartz and silicon
Roginskii E.M.1, Smirnov M.B.2, Pankin D.V.2, Savin A.V.1
1Ioffe Institute, St. Petersburg, Russia
2St. Petersburg State University, St. Petersburg, Peterhof, Russia
Email: e.roginskii@mail.ioffe.ru, m.smirnov@spbu.ru, dima-pankin@mail.ru
The structural, electronic and non-linear properties of the superlattices based on quartz and silicon are studied in a framework of quantum-chemistry ab initio calculations. The thermodynamic stability of the structure is established and analysis of electronic and optical properties is carried out. The values of band offsets is obtained using quasi-particle GW approach. The values reproduce quite well experimental data and equal to 3.87 and 3.14 eV for valence and conducting zones respectively. The nonlinear properties and an influence of layers thickness on linear and quadratic dielectric susceptibility is established. The strongest nonlinear response in the structure with double silicon layered is revealed. Keywords: supercell nonlinear optics quantum chemistry.
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