First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionals

First-principles insights into the electronic structure, optical and band alignment properties of earth-abundant Cu2SrSnS4 solar absorber

(2021) Nelson Y. Dzade   Scientific Reports

Energy Gap-Refractive Index Relations in Perovskites

(2020) Aneer Lamichhane et al.   Materials

Electronic and Optical Properties of Quasi-1D Barium Zinc Chalcogenides Ba2ZnX3(X = S,Se,Te): A DFT Approach

(2020) Thomas Mathew et al.   SOLID STATE SCIENCES

First-principles study of electronic and optical properties of ternary compounds AuBX2 (X = S, Se, Te) and AuMTe2 (M = Al, In, Ga)

(2020) Muhammad Shahzad Yaseen et al.   SOLID STATE SCIENCES

Dielectric and ferroic properties of metal halide perovskites

(2019) Jacob N. Wilson et al.   APL Materials

Electronic and optical properties of lead-free hybrid double perovskites for photovoltaic and optoelectronic applications

(2019) Md Roknuzzaman et al.   Scientific Reports

Giant optical anisotropy in a quasi-one-dimensional crystal

(2018) Shanyuan Niu et al.   Nature Photonics

Designing an Excellent Deep-Ultraviolet Birefringent Material for Light Polarization

(2018) Xinglong Chen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Local Bonding Influence on the Band Edge and Band Gap Formation in Quaternary Chalcopyrites

(2017) Anna Miglio et al.   Advanced Science

Thinking Like a Chemist: Intuition in Thermoelectric Materials

(2016) Wolfgang G. Zeier et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Visible-Light-Responsive Chalcogenide Photocatalyst Ba2ZnSe3: Crystal and Electronic Structure, Thermal, Optical, and Photocatalytic Activity

(2016) Molin Zhou et al.   INORGANIC CHEMISTRY

Predicting Band Gaps with Hybrid Density Functionals

(2016) Alejandro J. Garza et al.   Journal of Physical Chemistry Letters

Optical phonons in methylammonium lead halide perovskites and implications for charge transport

(2016) Michael Sendner et al.   Materials Horizons

Complex Refractive Index Spectra of CH3NH3PbI3 Perovskite Thin Films Determined by Spectroscopic Ellipsometry and Spectrophotometry

(2014) Philipp Löper et al.   Journal of Physical Chemistry Letters

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

(2014) Ivano E. Castelli et al.   Advanced Energy Materials

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Redetermination of Ba2CdTe3from single-crystal X-ray data

(2012) Min Yang et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Accurate Band Gaps for Semiconductors from Density Functional Theory

(2011) Hai Xiao et al.   Journal of Physical Chemistry Letters

The synthesis, and crystal and magnetic structure of the iron selenide BaFe2Se3with possible superconductivity atTc= 11 K

(2011) A Krzton-Maziopa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

High-Throughput Combinatorial Database of Electronic Band Structures for Inorganic Scintillator Materials

(2011) Wahyu Setyawan et al.   ACS Combinatorial Science

Electronic and optical properties of Cu2ZnSnS4 and Cu2ZnSnSe4

(2010) Clas Persson   JOURNAL OF APPLIED PHYSICS