12 citations · 24 across the 6 of their papers we have counts for
5 papers · 1 filter
Structural disorder by octahedral tilting in inorganic halide perovskites: New insight with Bayesian optimization
Jingrui Li, Fang Pan, Guo-Xu Zhang +8
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structu…
Surface reconstruction of tetragonal methylammonium lead triiodide
Azimatu Seidu, Marc Dvorak, Jari Järvi +2
We present a detailed first-principles analysis of the (001) surface of methylammonium lead triiodide (MAPbI3). With density-functional theory we investigate the atomic and electro…
Atomic and electronic structure of cesium lead triiodide surfaces
Azimatu Seidu, Marc Dvorak, Patrick Rinke +1
The (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3 ) is studied. Using first-principles methods, we investigate the atomic and electronic structu…
Impermeable Inorganic Walls Sandwiching Photoactive Layer toward Inverted Perovskite Solar and Indoor-Photovoltaic Devices
Jie Xu, Jun Xi, Hua Dong +11
Interfaces between the perovskite active layer and the charge-transport layers (CTLs) play a critical role in both efficiency and stability of halide-perovskite photovoltaics. One…
Boron doping in gallium oxide from first principles
Jouko Lehtomäki, Jingrui Li, Patrick Rinke
We study the feasibility of boron doping in gallium oxide () for neutron detection. is a wide band-gap, radiation hard material which…