Recent progress in 2D group-VA semiconductors: from theory to experiment

S Zhang, S Guo, Z Chen, Y Wang, H Gao… - Chemical Society …, 2018 - pubs.rsc.org
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 …

The GW Compendium: A Practical Guide to Theoretical Photoemission Spectroscopy

D Golze, M Dvorak, P Rinke - Frontiers in chemistry, 2019 - frontiersin.org
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 …

Hybrid Dion–Jacobson 2D lead iodide perovskites

L Mao, W Ke, L Pedesseau, Y Wu… - Journal of the …, 2018 - ACS Publications
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 …

Many-body perturbation theory calculations using the yambo code

D Sangalli, A Ferretti, H Miranda… - Journal of Physics …, 2019 - iopscience.iop.org
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 …

Anharmonicity and disorder in the black phases of cesium lead iodide used for stable inorganic perovskite solar cells

A Marronnier, G Roma, S Boyer-Richard… - ACS …, 2018 - ACS Publications
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 …

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 …

Ultrastable CsPbBr3 Perovskite Quantum Dot and Their Enhanced Amplified Spontaneous Emission by Surface Ligand Modification

D Yan, T Shi, Z Zang, T Zhou, Z Liu, Z Zhang, J Du… - Small, 2019 - Wiley Online Library
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 …

Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides

C **
Y **e, B Peng, I Bravić, Y Yu, Y Dong, R Liang… - Advanced …, 2020 - Wiley Online Library
Abstract Colloidal CsPbX3 (X= Br, Cl, and I) perovskite nanocrystals exhibit tunable
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

PV Bakharev, M Huang, M Saxena, SW Lee… - Nature …, 2020 - nature.com
Notwithstanding the numerous density functional studies on the chemically induced
transformation of multilayer graphene into a diamond-like film carried out to date, a …