相关论文: Efficient Computation of Metal Halide Perovskites …

Due to their exceptional photovoltaic properties, metal halide perovskites (MHPs) are extensively studied for their potential applications in solar cells. In recent years, the power conversion efficiencies of MHPs-based solar cells rapidly…

A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…

Perovskite materials have become ubiquitous in many technologically relevant applications, ranging from catalysts in solid oxide fuel cells to light absorbing layers in solar photovoltaics. The thermodynamic phase stability is a key…

Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…

Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase diagram of MA$_{1-x}$FA$_x$PbI$_3$ using a machine-learned…

We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…

Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…

Understanding the type, formation energy and capture cross section of defects is one of the challenges in the field of organometallic halide perovskite (OMHP) devices. Currently, such understanding is limited, restricting the power…

Which density functional is the "best" for structure simulations of a particular material? A concise, first principles, approach to answer this question is presented. The random phase approximation (RPA)--- an accurate many body theory---…

Computational studies of electrochemical interfaces based on density-functional theory (DFT) play an increasingly important role in present research on electrochemical processes for energy conversion and storage. The homogeneous background…

Lead iodide perovskites have attracted considerable interest in the upcoming photovoltaic technologies and optoelectronic devices. Therefore, an accurate theoretical description of the electronic and optical properties especially to…

Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…

Halide perovskites exhibit unpredictable properties in response to environmental stressors, due to several composition-dependent degradation mechanisms. In this work, we apply data visualization and machine learning (ML) techniques to…

Reducing the dimensionality of metal-halide perovskites enhances quantum and dielectric confinement, enabling tunable excitonic properties. In one dimension, the arrangement of metal-halide octahedra in chains with corner-, edge-, or…

Wide bandgap semiconductors (WBGs) are predicted to be the potential materials for energy generation and storing. In this work, we used density functional theory (DFT) that incorporates generalized gradient approximation (GGA) and…

Machine learning interatomic potentials (MLIPs) are inherently limited by the accuracy of the training data, usually consisting of energies and forces obtained from quantum mechanical calculations, such as density functional theory (DFT).…

This study investigates the use of machine learning (ML) to correct the enthalpy of formation (Hf) from two separate DFT functionals, PBE and SCAN, to the experimental Hf across 1011 solid-state compounds. The ML model uses a set of 25…

Perovskite solar cells (PSCs) based on methylammonium lead iodide (MAPbI3) exhibit remarkable photovoltaic performance, where interface engineering with hole transport layers (HTLs) is crucial for optimizing charge transfer and device…

We study the atomic and electronic structures of ferroelectric perovskite oxides, BaTiO$_3$, LiNbO$_3$, and PbTiO$_3$ using ab initio extended Hubbard functionals in which the on-site and inter-site Hubbard interactions are determined…