Theoretical insights into narrow bandgap CuFeS2 chalcopyrite for thermophotovoltaic applications

Abstract

CuFeS2 chalcopyrite compound with a parochial direct band-gap of 0.55 eV could be a potential candidate for thermophotovoltaic (TPV) cells. In this paper, a theoretical analysis has been performed on CuFeS2 compound utilizing density functional theory (DFT) to reveal its suitability in TPV applications. The configuration of electrons and their distribution of energy levels indicate the semiconducting nature of the compound. Then, CuFeS2 based single p-n junction TPV cell has been designed and simulated based on the transport equation of the semiconductor device model. The CuFeS2 thermophotovoltaic shows a 5% efficiency achieved with a VOC of 0.261 V, JSC of 10.90 A/cm2, and a fill factor (FF) of 69.49% at a black body temperature (TBB) of 1625 K. The findings can provide valuable insights for producing cost-effective CuFeS2 thermophotovoltaic systems.