5 citations · 5 across the 4 of their papers we have counts for
7 papers
Fast and accurate simulation of Raman spectra of gold-organic systems
Auguste Tetenoire, Vijaya Raghavan Kannan, Mikaël Kepenekian +1
Resolving the spectral Raman signature of molecules grafted on a metallic support is often a difficult task, in which quantum chemistry methods allow for precious additional ration…
Computational Screening and Discovery of Silver-Indium Halide Double Salts
Christos Tyrpenou, G. Krishnamurthy Grandhi, Paola Vivo +2
Perovskite-inspired materials have emerged as promising candidates for both outdoor and indoor photovoltaic applications owing to their favorable optoelectronic properties and redu…
Flexible and Efficient Semi-Empirical DFTB Parameters for Electronic Structure Prediction of 3D, 2D Iodide Perovskites and Heterostructures
Junke Jiang, Tammo van der Heide, Simon Thébaud +11
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic…
Three-Dimensional to Layered Halide Perovskites: A Parameter-Free Hybrid Functional Method for Predicting Electronic Band Gaps
Ibrahim Buba Garba, Lorenzo Trombini, Claudine Katan +4
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE a…
Phase Transition Induced Carrier Mass Enhancement in 2D Ruddlesden-Popper Perovskites
Michal Baranowski, Szymon J. Zelewski, Mikael Kepenekian +10
There is a variety of possible ways to tune the optical properties of 2D perovskites, though the mutual dependence between different tuning parameters hinders our fundamental under…
Electronic properties of Pb-I deficient lead halide perovskites
Chao Zheng, Oleg Rubel, Mikaël Kepenekian +2
The electronic structure evolution of deficient halide perovskites with a general formula was investigated using the density functional theory. The foc…