Universidad Politécnica de Madrid

Instituto de energía solar

R&D at IES

Quantum mechanical calculations

This line originated as a consequence of the need of identifying suitable intermediate band material candidates at early stages of the research. It uses state of the art quantum mechanical calculations to predict materials in which the existence of the intermediate band is present as well as to determine its optoelectronic properties.  


Contact person: Prof. Perla Wahnón

Selected publications

  1. E. Menéndez-Proupin, C. L. Beltrán Ríos, and P. Wahnón, "Nonhydrogenic exciton spectrum in perovskite CH3NH3PbI3”, physica status solidi (RRL) – Rapid Research Letters, vol. 9, pp. 559-563, 2015. (DOI: 10.1002/pssr.201510265)

  2. P. Palacios, I. Aguilera, K. Sanchez, J. C. Conesa, and P. Wahnon, "Transition-Metal-Substituted Indium Thiospinels as Novel Intermediate-Band Materials: Prediction and Understanding of Their Electronic Properties”, Physical Review Letters, vol. 101, pp. 046403-4, 2008. (DOI: 10.1103/PhysRevLett.101.046403)
  1. Y. Seminovsky, P. Palacios and P. Wahnon, "Analysis of SnS 2 hyperdoped with V proposed as efficient absorber material", Journal of Physics: Condensed Matter, vol. 26, p. 395501, 2014.

  2. J. E. C. Aguila, P. Palacios, J. C. Conesa, J. Arriaga, and P. Wahnon, "Electronic band alignment at CuGaS2 chalcopyrite interfaces", Computational Materials Science, vol. 121, pp. 79-85, Aug 2016.

  3. E. Menendez-Proupin, P. Palacios, and P. Wahnon, "Electronic and atomic structure of complex defects in Al- and Ga-highly doped ZnO films," Materials Chemistry and Physics, vol. 160, pp. 420-428, Jun 2015.C. Tablero, "Optical properties of Sb(Se,Te)I and photovoltaic applications”, Journal of Alloys and Compounds, vol. 678, pp. 18-22, 9/5/ 2016. (DOI: 10.1016/j.jallcom.2016.04.036)


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