COMPUTATIONAL MATERIALS REPOSITORY

Projects

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Projects

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We have performed electronic structure calculations of 240 perovskites composed of Cs, CH3NH3, and HC(NH2)2 as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions.
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We present a computational screening study of more than 5000 porphyrin-based dyes obtained by modifying the porphyrin backbone (metal center and axial ligands), substituting hydrogen by fluorine, and adding different side and anchoring groups.
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Electronic bandgap calculations are presented for 2400 experimentally known materials from the Materials Project database and the bandgaps, obtained with different types of functionals within density functional theory and (partial) self-consistent GW approximation, are compared for 20 randomly chosen compounds forming an unconventional set of ternary and quaternary materials.
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We perform computational screening of around 19 000 oxides, oxynitrides, oxysulfides, oxyfluorides, and oxyfluoronitrides in the cubic perovskite structure with photoelectrochemical cell applications in mind.
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We have used density functional theory (DFT) calculations to investigate 300 oxides and oxynitrides in the Ruddlesden–Popper phase of the layered perovskite structure.
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We calculate the optical properties of a set of oxides, oxynitrides, and organometal halide cubic and layered perovskites with a bandgap in the visible part of the solar spectrum.
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We investigate the band gaps and optical spectra of functional perovskites composed of layers of the two cubic perovskite semiconductors BaSnO3-BaTaO2N and LaAlO3-LaTiO2N.
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We present a general-purpose meta-generalized gradient approximation (MGGA) exchange-correlation functional generated within the Bayesian error estimation functional framework.
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Benchmark: codes precision measured using the database of bulk systems from http://molmod.ugent.be/DeltaCodesDFT.
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Structural and electronic properties calculated with different DFT XC functionals and G0W0 of a large range of 2D materials. At the moment the database contains 216 transition-metal oxides and chalcocogenides.
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The dielectric building blocks of 51 transition metal dichalcogenides, hexagonal boron nitride, and graphene is available from this database. The results are used to calculate the dielectric function of van der Waals heterostructures, using the Quantum Electrostratic Heterostructure (QEH) model.
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Benchmark: the performance of semilocal and hybrid density functionals in 3d transition-metal chemistry (reproducing published results).
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Benchmark: adsoption energy of atomic oxygen and carbon on fcc111.
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Benchmark: compression energies of bulk fcc and rocksalt.

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