Lanthanide-activated phosphors based on 4f-5d optical transitions: theoretical and experimental aspects
The synthesis of lanthanide-activated phosphors is pertinent to many emerging applications,
ranging from high-resolution luminescence imaging to next-generation volumetric full-color …
ranging from high-resolution luminescence imaging to next-generation volumetric full-color …
Computationally predicted energies and properties of defects in GaN
JL Lyons, CG Van de Walle - NPJ Computational Materials, 2017 - nature.com
Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …
power of density-functional-based calculations. In this review, we discuss how such …
High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening …
Calculations of point defect energetics with Density Functional Theory (DFT) can provide
valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These …
valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These …
Design and exploration of semiconductors from first principles: A review of recent advances
Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …
Surface Defect Formation and Passivation in Formamidinium Lead Triiodide (FAPbI3) Perovskite Solar Cell Absorbers
Formamidinium lead iodide based hybrid perovskite materials with improved efficiency and
stability still lack well-understood surface defect formation mechanisms. Controlling the …
stability still lack well-understood surface defect formation mechanisms. Controlling the …
Insights into oxygen vacancies from high-throughput first-principles calculations
Oxygen vacancies play significant roles in various properties of oxide materials. Therefore,
insights into the oxygen vacancies can facilitate the discovery of better oxide materials. To …
insights into the oxygen vacancies can facilitate the discovery of better oxide materials. To …
Lattice strain suppresses point defect formation in halide perovskites
We computationally investigate the impact of crystal strain on the formation of native point
defects likely to be formed in halide perovskites; A-site cation antisite (IA), Pb antisite (IPb), A …
defects likely to be formed in halide perovskites; A-site cation antisite (IA), Pb antisite (IPb), A …
First-principles calculation of intrinsic defect chemistry and self-doping in PbTe
Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many
thermoelectric materials, narrow band gaps due to strong spin–orbit interactions make …
thermoelectric materials, narrow band gaps due to strong spin–orbit interactions make …
Design of n‐Type Transparent Conducting Oxides: The Case of Transition Metal Doping in In2O3
Abstract Design of novel n‐type transparent conducting oxides beyond Sn‐doped In2O3 has
stimulated extensive interest in the past decade. One of the approaches can be using …
stimulated extensive interest in the past decade. One of the approaches can be using …
Intrinsic defect physics in indium-based lead-free halide double perovskites
Lead-free halide double perovskites (HDPs) are expected to be promising photovoltaic (PV)
materials beyond organic–inorganic halide perovskite, which is hindered by its structural …
materials beyond organic–inorganic halide perovskite, which is hindered by its structural …