Anti-perovskite nitrides and oxides: Properties and preparation
X Li, Y Zhang, W Kang, Z Yan, Y Shen, J Huo - Computational Materials …, 2023 - Elsevier
In recent years, perovskites of the general formula ABX 3 have attracted many researchers
to study due to their enriched nature and structure features. Anti-perovskites which are …
to study due to their enriched nature and structure features. Anti-perovskites which are …
Perovskite synthesizability using graph neural networks
Perovskite is an important material type in geophysics and for technologically important
applications. However, the number of synthetic perovskites remains relatively small. To …
applications. However, the number of synthetic perovskites remains relatively small. To …
Design of high-performance lead-free quaternary antiperovskites for photovoltaics via ion type inversion and anion ordering
The emergence of halide double perovskites significantly increases the compositional space
for lead-free and air-stable photovoltaic absorbers compared to halide perovskites …
for lead-free and air-stable photovoltaic absorbers compared to halide perovskites …
Strong anharmonicity and medium-temperature thermoelectric efficiency in antiperovskite Ca 3 XN (X= P, As, Sb, Bi) compounds
In this work, we employ density functional theory (DFT) calculations to systematically
investigate the thermal and electronic transport properties as well as the thermoelectric …
investigate the thermal and electronic transport properties as well as the thermoelectric …
Machine learning models for predicting the dielectric constants of oxides based on high-throughput first-principles calculations
Prediction models of both the electronic and ionic contributions to the static dielectric
constants have been constructed using data from density functional perturbation theory …
constants have been constructed using data from density functional perturbation theory …
Designing antiperovskite derivatives via atomic-position splitting for photovoltaic applications
Due to the success of halide perovskites in the photovoltaic field, halide perovskite-derived
semiconductors have also been widely studied for optoelectronic applications. However, the …
semiconductors have also been widely studied for optoelectronic applications. However, the …
Role of atypical temperature-responsive lattice thermal transport on the thermoelectric properties of antiperovskites Mg3XN (X= P, As, Sb, Bi)
Antiperovskite materials have garnered significant attention due to their rich array of physical
properties. In this study, we undertake a theoretical exploration into the phase stabilities, and …
properties. In this study, we undertake a theoretical exploration into the phase stabilities, and …
Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment
Computational approaches using theoretical calculations and data scientific methods have
become increasingly important in materials science and technology, with the development of …
become increasingly important in materials science and technology, with the development of …
Antiperovskite materials as promising candidates for efficient tandem photovoltaics: First-principles investigation
In the past few years, the perovskite tandem solar cells show commendable developments
in achieving the power conversion efficiency of 30% which is relatively higher than that …
in achieving the power conversion efficiency of 30% which is relatively higher than that …
Earth-abundant nontoxic ternary calcium nitrides inverse perovskites for single-junction solar cells: Ab-initio simulations
S Dahbi, N Tahiri, O El Bounagui… - Materials Science in …, 2022 - Elsevier
A single-junction solar cell with a direct and ideal photovoltaic forbidden bandgap value
which maximizes the photon absorbed is needed for the diversity of solar energy …
which maximizes the photon absorbed is needed for the diversity of solar energy …