First-principles calculations to investigate structural, electronic, optical and thermoelectric properties of novel double perovskite Cs2CeAgX6 (X = Cl, Br) for optoelectronic and thermoelectric applications

Physical and optoelectronic properties of double halide perovskites A2CuSbX6 (A = Cs, Rb, K; X  = Cl, Br, I) based on first principles calculations

(2023) Tian-Yu Tang et al.   CHEMICAL PHYSICS

DFT insights on the opto-electronic and thermoelectric properties of double perovskites K2AgSbX6 (X = Cl, Br) via halides substitutions for solar cell applications

(2023) Muhammad Waqas Iqbal et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

First-principles calculations to investigate structural, optoelectronics and thermoelectric properties of lead free Cs2GeSnX6 (X = Cl, Br)

(2023) Debidatta Behera et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Mechanical and magnetic investigations of Fe71Ga29 alloys under different thermal treatment temperature and time effects

(2023) Wei Zhang et al.   Journal of Materials Research and Technology-JMR&T

Elastic, electronic, optical and thermoelectric properties of the novel Zintl-phase Ba2ZnP2

(2022) A. Khireddine et al.   SOLID STATE SCIENCES

Investigation of structural, magneto-electronic, elastic, mechanical and thermoelectric properties of novel lead-free halide double perovskite Cs2AgFeCl6: First-principles calcuations

(2022) Khatir Radja et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Investigated the structural, optoelectronic, mechanical, and thermoelectric properties of Sr 2 BTaO 6 (B = Sb, Bi) for solar cell applications

(2022) Mumtaz Manzoor et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

A first-principles study on the potential of MAB2 (M=Nb, ta; A=Co, Ni) ternary borides as friction-resistance cermet

(2022) Bin Xu et al.   SOLID STATE COMMUNICATIONS

Influence of Ba-doping on the structural and physical properties of Sr2−xBaxFeVO6 double perovskites

(2022) Zhiwei Wu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Exploring the structural, electronic, optical, and thermoelectric properties of potassium-based double perovskites K2AgXI6 (X = Sb, Bi) compounds: A DFT study

(2022) Mumtaz Manzoor et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Structural, elastic, electronic, optical and thermoelectric response of lead-free double perovskite Rb2TlInX6 (X=Cl, I) for energy storage devices: DFT+SOC investigations

(2022) Moeen Ud Din et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

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

First-principles calculations to investigate structural, electronic, optical and thermodynamic properties of anti-perovskite compounds X3OI(X = Na, K, Rb)

(2022) Qi-Qi Liang et al.   Journal of Materials Research and Technology-JMR&T

Optimal band structure for thermoelectrics with realistic scattering and bands

(2021) Junsoo Park et al.   npj Computational Materials

First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)

(2021) Muhammad Saeed et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Potential lead-free small band gap halide double perovskites Cs2CuMCl6 (M = Sb, Bi) for green technology

(2021) Muskan Nabi et al.   Scientific Reports

Structural, electronic and optical properties of transition metal doped Hf1-xTMxO2 (TM = Co, Ni and Zn) using modified TB-mBJ potential for optoelectronic memristors devices

(2020) Ejaz Ahmad Khera et al.   OPTIK

Structural, electronic, magnetic and half-metallic properties of cubic perovskites NaBeO3 and KBeO3 using PBE-GGA and TB-mBJ approach: A DFT perspective

(2020) V. Ashwin et al.   Applied Physics A

Personalized dynamic transport of magnetic nanorobots inside the brain vasculature

(2020) Jingfan Chen et al.   NANOTECHNOLOGY

ab initio study of oxygen vacancy effects on structural, electronic and thermoelectric behavior of AZr1-xMxO3 (A = Ba, Ca, Sr; M= Al, Cu, x = 0.25) for application of memory devices

(2020) Ejaz Ahmad Khera et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Tuning the Luminescence of Layered Halide Perovskites

(2019) Matthew D. Smith et al.   CHEMICAL REVIEWS

First‐Principles Calculations to Investigate the Refractive Index and Optical Dielectric Constant of Na 3 Sb X 4 ( X  = S, Se) Ternary Chalcogenides

(2019) Y. Al‐Douri et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Gd impurities effect on Co2CrSi alloy: first-principle calculations

(2018) I E Yahiaoui et al.   BULLETIN OF MATERIALS SCIENCE

Structural, electronic, optical and thermodynamic investigations of NaXF 3 (X = Ca and Sr): First-principles calculations

(2018) M.H. Benkabou et al.   CHINESE JOURNAL OF PHYSICS

Perovskite-Based Solar Cells: Materials, Methods, and Future Perspectives

(2018) Di Zhou et al.   Journal of Nanomaterials

Structural, Elastic, Electronic and Optical Properties of LaOAgS-Type Silver Fluoride Chalcogenides: First-Principles Study

(2017) K. Boudiaf, A. Bouhemadou, O. Boudrifa, K. Haddadi, F. Saad Saoud et al.   JOURNAL OF ELECTRONIC MATERIALS

First-principles Calculations of Structural, Magnetic Electronic and Optical Properties of Rare-earth Metals TbX (X=N, O, S, Se)

(2017) Leila Hasni et al.   Journal of Superconductivity and Novel Magnetism

Doping-Induced Half-Metallic Ferromagnetism in Vanadium and Chromium-Doped Alkali Oxides K2O and Rb2O: Ab Initio Method

(2017) Mohammed El Amine Monir et al.   Journal of Superconductivity and Novel Magnetism

A Short Progress Report on High-Efficiency Perovskite Solar Cells

(2017) He Tang et al.   Nanoscale Research Letters

Structural, elastic and lattice dynamical properties of the alkali metal tellurides: First-principles study

(2017) Z. Souadia et al.   PHYSICA B-CONDENSED MATTER

A Short Progress Report on High-Efficiency Perovskite Solar Cells

(2017) He Tang et al.   Nanoscale Research Letters

Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency

(2016) Michael Saliba et al.   Energy & Environmental Science

Two symmetric n-type interfaces SrTiO3/LaAlO3 in perovskite: Electronic properties from density functional theory

(2016) A. H. Reshak et al.   JOURNAL OF APPLIED PHYSICS

Twenty-five years of low-cost solar cells

(2016) Mohammad K. Nazeeruddin   NATURE

Efficient Indium-Doped TiOxElectron Transport Layers for High-Performance Perovskite Solar Cells and Perovskite-Silicon Tandems

(2016) Jun Peng et al.   Advanced Energy Materials

Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

(2016) Zeyu Deng et al.   Journal of Materials Chemistry A

Hubbard U calculations on optical properties of 3 d transition metal oxide TiO 2

(2016) M.H. Samat et al.   Results in Physics

Comparative study between TB-mBJ and GGA+ U on magnetic and optical properties of CdFe 2 O 4

(2015) H. Zaari et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Structural, mechanical and electronic properties of sodium based fluoroperovskites NaXF3 (X=Mg, Zn) from first-principle calculations

(2015) R. Arar et al.   MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING

Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X = Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations

(2015) N. Moulay et al.   MATERIALS SCIENCE-POLAND

Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells

(2014) Nam Joong Jeon et al.   NATURE MATERIALS

Performance of the modified Becke-Johnson potential for semiconductors

(2012) J. A. Camargo-Martínez et al.   PHYSICAL REVIEW B

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

First-principle calculations to investigate the elastic and thermodynamic properties ofRBRh3(R = Sc, Y and La) perovskite compounds

(2011) F. Litimein et al.   MOLECULAR PHYSICS

Merits and limits of the modified Becke-Johnson exchange potential

(2011) David Koller et al.   PHYSICAL REVIEW B