Transition metal dichalcogenides solar cells and integration with perovskites
Abstract Two-dimensional (2D) layered semiconductors have emerged as promising
materials for state-of-the-art photovoltaic devices (PV) due to their unique optoelectronic …
materials for state-of-the-art photovoltaic devices (PV) due to their unique optoelectronic …
Understanding molecular crystals with dispersion-inclusive density functional theory: pairwise corrections and beyond
L Kronik, A Tkatchenko - Accounts of chemical research, 2014 - ACS Publications
Conspectus Molecular crystals are ubiquitous in many areas of science and engineering,
including biology and medicine. Until recently, our ability to understand and predict their …
including biology and medicine. Until recently, our ability to understand and predict their …
Valence and conduction band densities of states of metal halide perovskites: a combined experimental–theoretical study
We report valence and conduction band densities of states measured via ultraviolet and
inverse photoemission spectroscopies on three metal halide perovskites, specifically …
inverse photoemission spectroscopies on three metal halide perovskites, specifically …
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
A large panel of old and recently proposed exchange-correlation functionals belonging to
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
rungs 1 to 4 of Jacob's ladder of density functional theory are tested (with and without a …
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
The method proposed by Tkatchenko and Scheffler [Phys. Rev. Lett. 102, 073005 (2009)
PRLTAO 0031-9007 10.1103/PhysRevLett. 102.073005] to correct density functional …
PRLTAO 0031-9007 10.1103/PhysRevLett. 102.073005] to correct density functional …
Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
AM Reilly, A Tkatchenko - The Journal of chemical physics, 2013 - pubs.aip.org
The development and application of computational methods for studying molecular crystals,
particularly density-functional theory (DFT), is a large and ever-growing field, driven by their …
particularly density-functional theory (DFT), is a large and ever-growing field, driven by their …
A benchmark for non-covalent interactions in solids
A Otero-De-La-Roza, ER Johnson - The Journal of chemical physics, 2012 - pubs.aip.org
A benchmark for non-covalent interactions in solids (C21) based on the experimental
sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and …
sublimation enthalpies and geometries of 21 molecular crystals is presented. Thermal and …
Role of dispersive interactions in determining structural properties of organic–inorganic halide perovskites: insights from first-principles calculations
A microscopic picture of structure and bonding in organic–inorganic perovskites is
imperative to understanding their remarkable semiconducting and photovoltaic properties …
imperative to understanding their remarkable semiconducting and photovoltaic properties …
Extending the applicability of the Tkatchenko-Scheffler dispersion correction via iterative Hirshfeld partitioning
Recently we have demonstrated that the applicability of the Tkatchenko-Scheffler (TS)
method for calculating dispersion corrections to density-functional theory can be extended to …
method for calculating dispersion corrections to density-functional theory can be extended to …
How Oxygen Vacancies Activate CO2 Dissociation on TiO2 Anatase (001)
The adsorption, dissociation, and diffusion of CO2 on the anatase (001) surface was studied
using DFT by means of the generalized gradient approximation using the Perdew–Burcke …
using DFT by means of the generalized gradient approximation using the Perdew–Burcke …