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Recent progress in 2D group-VA semiconductors: from theory to experiment
Phosphorene, an emerging two-dimensional material, has received considerable attention
due to its layer-controlled direct bandgap, high carrier mobility, negative Poisson's ratio and …
due to its layer-controlled direct bandgap, high carrier mobility, negative Poisson's ratio and …
The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy
The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …
predicting electronic excitations in chemical compounds and materials. In the realm of …
Hybrid Dion–Jacobson 2D lead iodide perovskites
The three-dimensional hybrid organic–inorganic perovskites have shown huge potential for
use in solar cells and other optoelectronic devices. Although these materials are under …
use in solar cells and other optoelectronic devices. Although these materials are under …
Many-body perturbation theory calculations using the yambo code
Abstract yambo is an open source project aimed at studying excited state properties of
condensed matter systems from first principles using many-body methods. As input, yambo …
condensed matter systems from first principles using many-body methods. As input, yambo …
Anharmonicity and disorder in the black phases of cesium lead iodide used for stable inorganic perovskite solar cells
Hybrid organic–inorganic perovskites emerged as a new generation of absorber materials
for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite …
for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite …
Pseudopotentials periodic table: From H to Pu
A Dal Corso - Computational Materials Science, 2014 - Elsevier
We discuss the generation of a library of projector augmented-wave (PAW) and ultrasoft
pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are …
pseudopotentials (PPs) for all elements of the periodic table from H to Pu. The PPs are …
Ultrastable CsPbBr3 Perovskite Quantum Dot and Their Enhanced Amplified Spontaneous Emission by Surface Ligand Modification
The poor stability and aggregation problem of CsPbBr3 quantum dots (QDs) in air are great
challenges for their future practical application. Herein, a simple and effective ligand …
challenges for their future practical application. Herein, a simple and effective ligand …
Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides
C **
Abstract Colloidal CsPbX3 (X= Br, Cl, and I) perovskite nanocrystals exhibit tunable
bandgaps over the entire visible spectrum and high photoluminescence quantum yields in …
bandgaps over the entire visible spectrum and high photoluminescence quantum yields in …
Chemically induced transformation of chemical vapour deposition grown bilayer graphene into fluorinated single-layer diamond
Notwithstanding the numerous density functional studies on the chemically induced
transformation of multilayer graphene into a diamond-like film carried out to date, a …
transformation of multilayer graphene into a diamond-like film carried out to date, a …