Predicting the thermodynamic stability of double-perovskite halides from density functional theory

Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap

(2017) George Volonakis et al.   Journal of Physical Chemistry Letters

Intrinsic Instability of Cs2In(I)M(III)X6 (M = Bi, Sb; X = Halogen) Double Perovskites: A Combined Density Functional Theory and Experimental Study

(2017) Zewen Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation

(2017) Xin-Gang Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cs2AgBiX6 (X = Br, Cl): New Visible Light Absorbing, Lead-Free Halide Perovskite Semiconductors

(2016) Eric T. McClure et al.   CHEMISTRY OF MATERIALS

Thermodynamic Stability and Defect Chemistry of Bismuth-Based Lead-Free Double Perovskites

(2016) Zewen Xiao et al.   ChemSusChem

Optical-Vibrational Properties of the Cs2SnX6 (X = Cl, Br, I) Defect Perovskites and Hole-Transport Efficiency in Dye-Sensitized Solar Cells

(2016) Andreas Kaltzoglou et al.   Journal of Physical Chemistry C

Band Gaps of the Lead-Free Halide Double Perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from Theory and Experiment

(2016) Marina R. Filip et al.   Journal of Physical Chemistry Letters

Lead-Free Halide Double Perovskites via Heterovalent Substitution of Noble Metals

(2016) George Volonakis et al.   Journal of Physical Chemistry Letters

Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs2SnI6 and Cs2TeI6

(2016) Annalise E. Maughan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Bismuth-Halide Double Perovskite with Long Carrier Recombination Lifetime for Photovoltaic Applications

(2016) Adam H. Slavney et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)

(2016) Fengxia Wei et al.   Materials Horizons

Can Pb-Free Halide Double Perovskites Support High-Efficiency Solar Cells?

(2016) Christopher N. Savory et al.   ACS Energy Letters

Thin-Film Preparation and Characterization of Cs3Sb2I9: A Lead-Free Layered Perovskite Semiconductor

(2015) Bayrammurad Saparov et al.   CHEMISTRY OF MATERIALS

Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3

(2015) Carlo Motta et al.   Nature Communications

Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance

(2014) Wan-Jian Yin et al.   ADVANCED MATERIALS

First-Principles Study of Lead Iodide Perovskite Tetragonal and Orthorhombic Phases for Photovoltaics

(2014) Wei Geng et al.   Journal of Physical Chemistry C

Air-Stable Molecular Semiconducting Iodosalts for Solar Cell Applications: Cs2SnI6 as a Hole Conductor

(2014) Byunghong Lee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Self-consistent relativistic band structure of theCH3NH3PbI3perovskite

(2014) E. Menéndez-Proupin et al.   PHYSICAL REVIEW B

Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH3NH3PbI3

(2013) Yun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study on the electronic and optical properties of cubic ABX3 halide perovskites

(2013) Li Lang et al.   PHYSICS LETTERS A

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

(2013) Anubhav Jain et al.   APL Materials

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

Density functional study of the structural properties of silver halides: LDA vs GGA calculations

(2007) L.A. Palomino-Rojas et al.   SOLID STATE SCIENCES