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HL: Fachverband Halbleiterphysik

HL 61: Posters III (Organic-inorganic perovskite semiconductors; Organic photovoltaics and electronics; Photovoltaics; Energy science; New materials and concepts)

HL 61.37: Poster

Mittwoch, 18. März 2015, 15:00–20:00, Poster F

First-principles calculation of the band alignment of CuGaS2 chalcopyrite for photovoltaic purpose — Jesus Eduardo Castellanos^1,2, •Pablo Palacios^1,3, Jesus J. Arriaga², and Perla Wahnón¹ — ¹Instituto de Energía Solar, ETSI Telecomunicación, Universidad Politécnica de Madrid, 28040 Madrid, Spain. — ²Instituto de Física, Benemérita Universidad Autónoma de Puebla, Av. San Claudio y 18 Sur. C.U. 72570. Puebla, México — ³Dpt. Física Aplicada a las ingenierías Aeronáutica y Naval, ETSIAE, Universidad Politécnica de Madrid, 28040, Madrid, Spain.

The study of interfaces between two materials semiconductors, being one of them the CuGaS2 chalcopyrite, and the processes that occurs in the interfaces are necessary for a better understanding of how these proposed materials operate in the entire structure of the solar cell. In our study we considered the effect of the lattice mismatch between each pair of contact materials. We search for surface orientations which can reduce as most as possible the lattice mismatch, but strained layer have appeared. This strain has an important effect on the electronic structure, mainly in the band-gap. Alignments are calculated using the electrostatic potential as reference . Using the periodic slab model we calculated the minimum-energy structure and band offset for the three specific interfaces. Some of these interfaces have shown band alignments which are suitable for potential applications in photovoltaics and optoelectronics.