23 citations · 82 across the 7 of their papers we have counts for
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Role of Inorganic Cations in the Excitonic Properties of Lead Halide Perovskites
Małgorzata Wierzbowska, Juan J. Meléndez
We theoretically investigate lead iodide perovskites of general formula APbI for a series of metallic cations (namely Cs, Rb, K, Na and Li) by means of the…
Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: The case of p-type SnSe
Anderson S. Chaves, Robert Luis González-Romero, Juan J. Meléndez +1
Efficient ab initio computational methods for the calculation of thermoelectric transport properties of materials are of great avail for energy harvesting technologies. The BoltzTr…
Ultralow and Anisotropic Thermal Conductivity in Semiconductor As2Se3
Robert L. González-Romero, Alex Antonelli, Anderson S. Chaves +1
An ultralow lattice thermal conductivity of 0.14 W m K along the axis of AsSe single crystals was obtained at 300 K by first-principles…
Effect of graphene substrate on the spectroscopic properties of photovoltaic molecules: role of the in-plane and out-of-plane pi-bonds
M. Wawrzyniak-Adamczewska, M. Wierzbowska, J. J. Melendez
The electronic structure of pentacene decorated with dipole groups (d-pentacene) and adsorbed onto a graphene substrate has been studied within the density functional theory. Three…
Breathing bands due to molecular order in CH3NH3PbI3
Malgorzata Wierzbowska, Juan Jose Melendez, Daniele Varsano
CH3NH3PbI3 perovskite is nowadays amongst the most promising photovoltaic materials for energy conversion. We have studied by ab-initio calculations, using several levels of approx…