Abstract
Semi-empirical tight-binding techniques have been extensively used during the last six decades to study local and extended defects as well as aperiodic systems. In this work we propose a tight-binding model capable of describing optical properties of disordered porous materials in a novel way. Besides discussing the details of this approach, we apply it to study porous silicon (p-Si). For this purpose, we use an sp3s* basis set and supercells, where empty columns are digged in the {xc[001]} direction in crystalline silicon (c-Si). The disorder of the pores is considered through a random perturbative potential, which relaxes the wave vector selection rule, resulting in a significant enlargement of the optically active k-zone. The dielectric function and the light absorption spectra are calculated. The results are compared with experimental data showing a good agreement.
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Acknowledgement
We acknowledge enlightening discussions with Prof. M. Lannoo and Dr. C. Delerue. Technical support of Sara Jiménez is fully appreciated This work has been partially supported by projects: CRAY-UNAM-008697, DGAPA-IN101797 and IN103797, CONACyT-0205P-E9506 and 4229-E.
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Cruz, M., Beltran, M.R., Wang, C. et al. A Tight-Binding Model for Optical Properties of Porous Silicon. MRS Online Proceedings Library 491, 365–370 (1997). https://doi.org/10.1557/PROC-491-365
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DOI: https://doi.org/10.1557/PROC-491-365