Chemical Physics Letters, Vol.635, 190-195, 2015
Optical absorption and applications of the ABO(4) (A = Ca, Pb and B = Mo, W) semiconductors
Ternary molybdates and tungstates ABO(4) (A = Ca, Pb and B = Mo, W) are a group of materials that could be used for a variety of optoelectronic applications. We present a study of the optoelectronic properties based on first-principles using several orbital-dependent one-electron potentials applied to several orbital subspaces. The optical properties are split into chemical-species contributions in order to quantify the microscopic contributions. Furthermore, the effect of using several one-electron potentials and orbital subspaces is analyzed. From the results, the larger contribution to the optical absorption comes from the B-O transitions. The possible use as multi-gap solar cell absorbents is analyzed. (C) 2015 Elsevier B.V. All rights reserved.