5 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…
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…
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…
Intrinsic Limits of Charge Carrier Mobilities in Layered Halide Perovskites
Bruno Cucco, Joshua Leveillee, Viet-Anh Ha +4
Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing…