Ternary MCrO4 (M = Ba, Sr) semiconductors are materials with a variety of photocatalyst and optoelectronic applications. We present detailed microscopic analyses based on first principles of the structure, the electronic properties and the optical absorption in which the difference between symmetrically non-equivalent atoms has been considered. The high absorption coefficients of these materials are split into chemical species contributions in accordance with the symmetry. The high optical absorption in these materials is mainly because of the Cr–O inter-species transitions.
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This work has been supported by the National Spanish projects PROMESA (ENE2012-37804-C02-01) and MADRID-PV (S2013/MAE-2780).
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Tablero, C. Optoelectronic property analysis of MCrO4 (M = Ba, Sr) with a response to visible light irradiation. Theor Chem Acc 134, 72 (2015). https://doi.org/10.1007/s00214-015-1675-x
- Optoelectronic properties