Photovoltaic application of O-doped Wittichenite-Cu 3 BiS 3: from microscopic properties to maximum efficiencies

ABSTRACT The electronic properties and the low environmental impact of Cu 3 BiS 3 make this compound a promising material for low‐cost thin film solar cell technology. From the first principles, the electronic properties of the isoelectronic substitution of S by O in Cu 3 BiS 3 have been obtained using two different exchange–correlation potentials. This compound has an acceptor level below the conduction band, which modifies the opto‐electronic properties with respect to the host semiconductor. In order to analyze a possible efficiency increment with respect to the host semiconductor, we have calculated the maximum efficiency of this photovoltaic absorber material. Copyright © 2012 John Wiley & Sons, Ltd. From first principles, the electronic properties of the isoelectronic substitution of S by O in Cu3BiS3 have been obtained. The acceptor energy levels in the gap form a band in the alloying limit. Using the first‐principles results, we have estimated the maximum efficiency of this photovoltaic absorber material.