3 papers
physics.chem-ph2021
Quantum Monte Carlo Investigation of the H-transfer Reaction of Criegee Intermediate CH3CHOO: A Benchmark Calculation
Zhiping Wang, Yuxiang Bu
We perform the fixed-node diffuse Monte Carlo (FN DMC) calculations to determine the barrier height and reaction energy of a critical reaction, the H-transfer reaction from syn-CH3…
physics.app-ph2019
Fractional Deviations in Precursor Stoichiometry Dictate the Properties, Performance and Stability of Perovskite Photovoltaic Devices
Paul Fassl, Vincent Lami, Alexandra Bausch +4
The last five years have witnessed a remarkable progress in the field of lead halide perovskite materials and devices. Examining the existing body of literature reveals staggering…
physics.app-ph2018
Degradation Kinetics of Inverted Perovskite Solar Cells
Mejd Alsari, Andrew J. Pearson, Jacob Tse-Wei Wang +6
We explore the degradation behaviour under continuous illumination and direct oxygen exposure of inverted unencapsulated formamidinium(FA)0.83Cs0.17Pb(I0.8Br0.2)3, CH3NH3PbI3, and…