Impact of the Polymorphism and Relativistic Effects on the Electronic Properties of Inorganic Metal Halide Perovskites

Engineering bandgap of CsPbI3 over 1.7 eV with enhanced stability and transport properties

(2021) Shumao Xu et al.   iScience

Pseudo-halide anion engineering for α-FAPbI3 perovskite solar cells

(2021) Jaeki Jeong et al.   NATURE

Role of Structural Phases and Octahedra Distortions in the Optoelectronic and Excitonic Properties of CsGeX3 (X = Cl, Br, I) Perovskites

(2021) A. C. Dias et al.   Journal of Physical Chemistry C

Bulk Rashba Effect Splitting and Suppression in Polymorphs of Metal Iodine Perovskites

(2021) Luis Octavio de Araujo et al.   Journal of Physical Chemistry Letters

Cost-Effective High-Throughput Calculation Based on Hybrid Density Functional Theory: Application to Cubic, Double, and Vacancy-Ordered Halide Perovskites

(2021) Ji-Sang Park et al.   Journal of Physical Chemistry Letters

Workflow Engineering in Materials Design within the BATTERY 2030 + Project

(2021) Joerg Schaarschmidt et al.   Advanced Energy Materials

First-principles investigation on the stability and material properties of all-inorganic cesium lead iodide perovskites CsPbI3 polymorphs

(2020) Mohamed Abdelilah Fadla et al.   PHYSICA B-CONDENSED MATTER

Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells

(2020) M Kar et al.   Materials Research Express

Lead-free halide perovskite photovoltaics: Challenges, open questions, and opportunities

(2020) Vincenzo Pecunia et al.   APL Materials

Formation and Composition-Dependent Properties of Alloys of Cubic Halide Perovskites

(2019) Gustavo M. Dalpian et al.   CHEMISTRY OF MATERIALS

All-Inorganic CsPbX3 Perovksite Solar Cells: Progress and Prospects

(2019) Jingru Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Relativistic DFT-1/2 Calculations Combined with a Statistical Approach for Electronic and Optical Properties of Mixed Metal Hybrid Perovskites

(2019) Diego Guedes-Sobrinho et al.   Journal of Physical Chemistry Letters

Influence of the number of layers on ultrathin CsSnI3 perovskite: from electronic structure to carrier mobility

(2018) Biao Liu et al.   JOURNAL OF PHYSICS D-APPLIED PHYSICS

Effect of metal doping on the visible light absorption, electronic structure and mechanical properties of non-toxic metal halide CsGeCl3

(2018) Md. Zahidur Rahaman et al.   RSC Advances

Structural, electronic and optical properties of CsPbX 3 (X=Cl, Br, I) for energy storage and hybrid solar cell applications

(2017) Murad Ahmad et al.   JOURNAL OF ALLOYS AND COMPOUNDS

ArbAlign: A Tool for Optimal Alignment of Arbitrarily Ordered Isomers Using the Kuhn–Munkres Algorithm

(2017) Berhane Temelso et al.   Journal of Chemical Information and Modeling

Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX3 and CsPbX3 (X = F, Cl, Br, I)

(2017) Ruo Xi Yang et al.   Journal of Physical Chemistry Letters

Enhanced mobility CsPbI 3 quantum dot arrays for record-efficiency, high-voltage photovoltaic cells

(2017) Erin M. Sanehira et al.   Science Advances

Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense

(2017) Shu Xia Tao et al.   Scientific Reports

Intriguing Optoelectronic Properties of Metal Halide Perovskites

(2016) Joseph S. Manser et al.   CHEMICAL REVIEWS

Synthesis and Optical Properties of Lead-Free Cesium Tin Halide Perovskite Nanocrystals

(2016) Tom C. Jellicoe et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Large dielectric constant, high acceptor density, and deep electron traps in perovskite solar cell material CsGeI3

(2016) Wenmei Ming et al.   Journal of Materials Chemistry A

Impact of Anionic Br– Substitution on Open Circuit Voltage in Lead Free Perovskite (CsSnI3-xBrx) Solar Cells

(2015) Dharani Sabba et al.   Journal of Physical Chemistry C

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH3NH3PbI3

(2015) Fan Zheng et al.   NANO LETTERS

Lead-free germanium iodide perovskite materials for photovoltaic applications

(2015) Thirumal Krishnamoorthy et al.   Journal of Materials Chemistry A

Lead-free organic–inorganic tin halide perovskites for photovoltaic applications

(2014) Nakita K. Noel et al.   Energy & Environmental Science

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties

(2013) Constantinos C. Stoumpos et al.   INORGANIC CHEMISTRY

Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl3, CsSnBr3, and CsSnI3

(2013) Ling-yi Huang et al.   PHYSICAL REVIEW B

Slater half-occupation technique revisited: the LDA-1/2 and GGA-1/2 approaches for atomic ionization energies and band gaps in semiconductors

(2011) Luiz G. Ferreira et al.   AIP Advances

Ab initioinvestigation of hybrid organic-inorganic perovskites based on tin halides

(2008) Ivo Borriello et al.   PHYSICAL REVIEW B

Approximation to density functional theory for the calculation of band gaps of semiconductors

(2008) Luiz G. Ferreira et al.   PHYSICAL REVIEW B