Abstract
The development of ferroelectric photovoltaic (FE-PV) materials has been limited for a long time due to their large bandgap. Many strategies for lowering the bandgap have been suggested to promote FE-PV properties. The effects of magnetic ordering and B-site-cation ordering to lower the bandgap of FE-PV are investigated in this paper using first-principles calculations. Results show that the most stable structure of tetragonal Bi2FeCrO6 ([Formula: see text]-Bi2[Formula: see text] is the AS1 structure (Fe/Cr alternate stacking ordering) with C-type antiferromagnetic ordering (defined as AC-[Formula: see text]-Bi2FeCrO6), which has a small bandgap, suggesting that AC-[Formula: see text]-Bi2FeCrO6 is among the FE-PV materials with the highest application potential.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
