Tunable relativistic quasiparticle electronic and excitonic behavior of the FAPb(I1−xBrx)3 alloy
文献信息
Peitao Liu, Saeid Jalali Asadabadi, Cesare Franchini
We study the structural, electronic, and excitonic properties of mixed FAPb(I1−xBrx)3 0 ≤ x ≤ 1 alloys by first-principles density functional theory as well as quasiparticle GW and Bethe Salpeter equation (BSE) approaches with the inclusion of relativistic effects through spin orbit coupling. Our results show that the system volume decreases with increasing Br content. The quasiparticle band gaps vary from 1.47 eV for pure α-FAPbI3 to 2.20 eV for Br-rich α-FAPbBr3 and show stronger correlation with the structural changes. The optical property analysis reveals that the overall excitonic peaks are blue shifted with the Br fraction. Our results further reveal strong Br concentration dependence of the variation in the exciton binding energy (from 74 to 112 meV) and the carrier effective masses as well as the high frequency dielectric constants. These findings provide a way to tune the carrier transport properties of the material by doping, which could be utilized to improve the short circuit currents and power conversion efficiencies in multijunction solar cell devices.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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