Ames Laboratory; Physics and Astronomy
Ames Laboratory, Physics and Astronomy
Pressure has been demonstrated to be an effective parameter to alter the atomic and electronic structures of materials. By using the first-principles calculations based on density functional theory (DFT), we systematically investigated the changes in the atomic and electronic structures of the cubic MAPbI(3) phase under pressures. It is found that the band gap of the compressed cubic MAPbI(3) structure exhibits a remarkable redshift to 1.114/1.380 eV in DFT/HSE-SOC calculation under a mild pressure of 2.772 GPa, and subsequently shows a widening at higher pressures until similar to 20 GPa. As the pressure further increases, the band gap closes at similar to 80 GPa. Detailed structural and electronic characteristic analyses indicate that the band gap of the cubic MAPbI(3) structure is determined by two competing effects: the lattice contraction decreases its band gap while the PbI6 octahedral filling increases it. Given that, pressure can be a powerful tool to help understanding the optoelectronic properties of perovskite materials.
DOE Contract Number(s)
11504332; 1521317008; AC02-07CH11358
Department of Energy Subject Categories
36 MATERIALS SCIENCE
Iowa State University Digital Repository, Ames IA (United States)