相关论文: Efficient Computation of Metal Halide Perovskites …

We investigate the feasability of improving the semi-empirical density functional based tight-binding method (DFTB) through a general and transferable many-body repulsive potential for pure silicon using a common machine-learning framework.…

Spectral density functions are central to the simulation of complex many body systems. Their determination requires to make approximations not only to the dynamics but also to the underlying electronic structure theory. Here, blending…

The employment of the parameter-free Armiento-K\"{u}mmel generalized gradient approximation (AK13-GGA) exchange functional was examined as means of the band gap prediction for hybrid metal halide perovskites (HaPs) or systems with strong…

The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…

Hybrid halide perovskites (HHPs) have attracted significant attention due to their remarkable optoelectronic properties that combine the advantages of low cost-effective fabrication methods of organic-inorganic materials. Notably,…

In optoelectronic applications, metal halide perovskites (MHPs) are compelling materials because of their highly tuneable and intensely competitive optical properties. Colloidal synthesis enables the controlled formation of various…

We develop a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of DFT calculations while achieving computational speedups of…

This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…

Two critical limitations of organic-inorganic lead halide perovskite materials for solar cells are their poor stability in humid environments and inclusion of toxic lead. In this study, high-throughput density functional theory (DFT)…

Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…

MgSiO_3-perovskite (MgPv) plays a crucial role in the Earth's lower mantle. This study combines deep-learning potential (DP) with density functional theory (DFT) to investigate the structural and elastic properties of MgPv under lower…

The organometal halide perovskites (OMHP) semi-conductors have shown recently a strong potential as radiation detectors, beside the well-known success in photovoltaics and as photo-detectors. Many studies have been published on X-rays…

Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…

Layered halide perovskites have emerged as potential alternatives to three-dimensional halide perovskites due to their improved stability and larger material phase space, allowing fine-tuning of structural, electronic, and optical…

This work is aimed to study mixed-cation (hybrid methyl ammonium plus inorganic cations) halide perovskites using first principles Density Functional Theory (DFT) formalism in order to find their potential applications in perovskite based…

We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…

Finding the possible stopping sites for muons inside a crystalline sample is a key problem of muon spectroscopy. In a previous work, we suggested a computational approach to this problem, using Density Functional Theory software in…

As the field of metal halide perovskites (MHP) matures, state-of-the-art techniques to measure basic properties such as the band gap and exciton binding energy continue to produce inconsistent values. This issue is persistent even for 2D…

Mixed-halide perovskites (MHPs) offer good band gap tunability by stoichiometry changes, which is an essential property for the creation of multijunction solar cells. However, under illumination, halide ions in MHP segregate and create I-…

Since perovskite solar cells have attracted a lot of attentions over the past years, the enhancement of their optical absorption and current density are among the basic coming challenges. For this reason, first, we have studied structural…