Exploring structural, thermodynamic, elastic, electro-optic, and thermoelectric characteristics of double perovskites Rb2XInBr6 (X = Na, K) for photovoltaic applications: A DFT approach

Structural, phonon, thermodynamic, and electronic properties of MgFeH3 at different pressures: DFT study

(2023) Hafiz Hamid Raza et al.   Computational and Theoretical Chemistry

First-principle investigations on optoelectronics and thermoelectric properties of lead-free Rb2InSbX6 (X = Cl, Br) double perovskites: for renewable energy applications

(2023) Debidatta Behera et al.   European Physical Journal Plus

Effects of alkali-metals (X = Li, Na, K) doping on the electronic, optoelectronic, thermodynamic, and X-ray spectroscopic properties of X–SnI3 halide perovskites

(2023) Destiny E. Charlie et al.   Computational Condensed Matter

DFT calculations of opto-electronic, mechanical, thermodynamic, and transport properties of XCeO3 (X = Mg, Ca, and Ba) perovskite

(2023) Preeti Kumari et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

The narrow band bap double perovskites X2CuInCl6 (X = K, Rb, Cs) for optoelectronics, and thermoelectric applications

(2023) M.G.B. Ashiq et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

First‐principles investigation of Rb 2 Ag (Ga/In)Br 6 for thermoelectric and photovoltaic applications

(2022) Gourav et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

DFT study of electronic, optical, and elastic properties of double perovskites Rb2YAgX6 (X= Br, I) compounds for opto-electronic device applications

(2022) Mumtaz Manzoor et al.   PHYSICA SCRIPTA

Bandgap tuning and thermoelectric characteristics of Sc-based double halide perovskites K2ScAgZ6 (Z = Cl, Br, I) for solar cells applications

(2022) Shanawer Niaz et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Experimental and theoretical studies of structural, electronic and magnetic properties of RE2NiCrO6 (RE= ce, Pr and Nd) double perovskites

(2022) M. Irfan et al.   PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES

First principle study of optoelectronic and thermoelectric properties of magnesium based MgX2O4 (X = Sb, Bi) spinels

(2021) Murefah mana Al-anazy et al.   JOURNAL OF SOLID STATE CHEMISTRY

Ab initio Insight of the Electronic, Structural, Mechanical and Optical Properties of XP (X= Mg, Ca) from GGA and Hybrid Functional (HSE06)

(2021) K. Bougherara et al.   Journal of Superconductivity and Novel Magnetism

Study of lead-free double perovskites halides Cs2TiCl6, and Cs2TiBr6 for optoelectronics, and thermoelectric applications

(2021) Q. Mahmood et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

First-Principles Study on the Direct Bandgap Double Perovskite Series Cs2LiInX6(X = F, Cl, and Br)

(2021) Jiaolian Luo et al.   ACS Omega

Effect of cation exchange on structural, electronic, magnetic and transport properties of Ba2MReO6 (M = In, Gd)

(2021) Rehan Ullah et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Thermoelectric properties, phonon, and mechanical stability of new half-metallic quaternary Heusler alloys: FeRhCrZ (Z = Si and Ge)

(2020) Shakeel Ahmad Khandy et al.   JOURNAL OF APPLIED PHYSICS

A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

(2020) Samah Al-Qaisi et al.   MATERIALS CHEMISTRY AND PHYSICS

Role of 5d orbital of Re in ferromagnetism and thermoelectric characteristics of Cs2ReCl/Br6 double-perovskites: a density functional theory study

(2020) Q. Mahmood et al.   European Physical Journal Plus

Physical properties of lead-free double perovskites A2SnI6 (A= Cs, Rb) using ab-initio calculations for solar cell applications

(2020) Muniba Huma et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Monolithic perovskite/silicon tandem solar cell with >29% efficiency by enhanced hole extraction

(2020) Amran Al-Ashouri et al.   SCIENCE

Investigation of inherent properties of XScZ (X = Li, Na, K; Z = C, Si, Ge) half-Heusler compounds: Appropriate for photovoltaic and thermoelectric applications

(2020) Peeyush Kumar Kamlesh et al.   PHYSICA B-CONDENSED MATTER

New tolerance factor to predict the stability of perovskite oxides and halides

(2019) Christopher J. Bartel et al.   Science Advances

Charge-Carrier Dynamics of Lead-Free Halide Perovskite Nanocrystals

(2019) Bin Yang et al.   ACCOUNTS OF CHEMICAL RESEARCH

Ab-initio prediction of structure stability, electromagnetic, optical and thermoelectric behavior of orthorhombic LaXO3 (X= Cr, Mn, Fe): For device application

(2019) B. Sabir et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Structural, electronic and optical properties of LiNbO3 using GGA-PBE and TB-mBJ functionals: A DFT study

(2018) M. Arshad Javid et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

Oxide perovskites, double perovskites and derivatives for electrocatalysis, photocatalysis, and photovoltaics

(2018) Wan-Jian Yin et al.   Energy & Environmental Science

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

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

Highly Reproducible Sn-Based Hybrid Perovskite Solar Cells with 9% Efficiency

(2017) Shuyan Shao et al.   Advanced Energy Materials

Incorporation of rubidium cations into perovskite solar cells improves photovoltaic performance

(2016) M. Saliba et al.   SCIENCE

Heterojunction-Depleted Lead-Free Perovskite Solar Cells with Coarse-Grained B-γ-CsSnI3Thin Films

(2016) Ning Wang et al.   Advanced Energy Materials

Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance

(2014) Stefaan De Wolf et al.   Journal of Physical Chemistry Letters

Interface engineering of highly efficient perovskite solar cells

(2014) H. Zhou et al.   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

Ab initio calculations of structural, optical and thermoelectric properties for CoSb3 and ACo4Sb12 (A=La, Tl and Y) compounds

(2012) H.A. Rahnamaye Aliabad et al.   COMPUTATIONAL MATERIALS SCIENCE

Dendrimer building toolkit: Model building and characterization of various dendrimer architectures

(2012) Vishal Maingi et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab initioelastic tensor of cubic Ti0.5Al0.5N alloys: Dependence of elastic constants on size and shape of the supercell model and their convergence

(2012) Ferenc Tasnádi et al.   PHYSICAL REVIEW B

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites

(2012) M. M. Lee et al.   SCIENCE

Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%

(2012) Hui-Seon Kim et al.   Scientific Reports

Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

(2011) A. Otero-de-la-Roza et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential

(2009) Fabien Tran et al.   PHYSICAL REVIEW LETTERS

Dual descriptors within the framework of spin-polarized density functional theory

(2008) E. Chamorro et al.   JOURNAL OF CHEMICAL PHYSICS