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Keywords: density functional theory
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Journal Articles

Characterization by Ab Initio Calculations of an Intermediate Band Material Based on Chalcopyrite Semiconductors Substituted by Several Transition Metals

P. Palacios, K. Sánchez, P. Wahnón, J. C. Conesa
Journal: Journal of Solar Energy Engineering
Publisher: ASME
Article Type: Research-Article
J. Sol. Energy Eng. August 2007, 129(3): 314–318.
https://doi.org/10.1115/1.2735345
Published Online: May 10, 2006
... absorption of two sub-band gap energy photons lead to the generation of current at the higher voltage corresponding to the full band gap. Trying to tell which materials could have the IB properties necessary for this, quantum calculations within density functional theory at the generalized gradient...
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Topics: Atoms, Density, Electron configuration, Electrons, Energy gap, Manifolds, Particle spin, Photovoltaic cells, Rotation, Semiconductors (Materials)