First principle investigation of electronic, optical and thermoelectric features of X2ScAgCl6 (X=K, Na) double perovskites

[1]  Muhammad Zahid,et al.  Theoretical investigation of X2NaIO6 (X= Pb,Sr) double perovskites for thermoelectric and optoelectronic applications , 2022, Physica B: Condensed Matter.

[2]  G. Mustafa,et al.  Theoretical investigations of optoelectronic and transport properties of Rb2YInX6 (X = Cl, Br, I) double perovskite materials for solar cell applications , 2022, Solar Energy.

[3]  M. Siad,et al.  Physical properties of double perovskites Rb2XCl6 (X= Sn, Te, Zr): Competitive candidates for renewable energy devices , 2021, Solid State Communications.

[4]  G. Murtaza,et al.  Appealing perspectives of structural, electronic, mechanical, and thermoelectric properties of Tl2(Se, Te)Cl6 vacancy-ordered double perovskites , 2021 .

[5]  Bin Lin,et al.  Machine learning stability and band gap of lead-free halide double perovskite materials for perovskite solar cells , 2021, Solar Energy.

[6]  N. Bouarissa,et al.  Halide double perovskite Cs2AgInBr6 for photovoltaic’s applications: Optical properties and stability , 2021 .

[7]  Q. Mahmood,et al.  New lead-free double perovskites (Rb2GeCl/Br)6; a promising materials for renewable energy applications , 2021 .

[8]  F. Giustino,et al.  Quasiparticle Band Structure and Phonon-Induced Band Gap Renormalization of the Lead-Free Halide Double Perovskite Cs2InAgCl6 , 2021, The Journal of Physical Chemistry C.

[9]  G. Murtaza,et al.  Tailoring of band gap to tune the optical and thermoelectric properties of Sr1-xBaxSnO3 stannates for clean energy; probed by DFT , 2021 .

[10]  M. W. Iqbal,et al.  Analysis of Direct Band Gap A2ScInI6 (A=Rb, Cs) Double Perovskite Halides Using DFT Approach for Renewable Energy Devices , 2021, Journal of Materials Research and Technology.

[11]  M. Siad,et al.  Structural, mechanical, optoelectronic and thermoelectric properties of double perovskite compounds Cs2TeX6 (X = Br, I) for energy storage applications: First principles investigations , 2021, Journal of Physics and Chemistry of Solids.

[12]  G. Murtaza,et al.  Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study , 2021, Scientific Reports.

[13]  J. Iqbal,et al.  Pressure induced electronic, optical and thermoelectric properties of cubic BaZrO3: A first principle calculations , 2021 .

[14]  Tahani H. Flemban,et al.  Lead Free Double Perovsites Halides X2AgTlCl6 (X = Rb, Cs) for solar cells and renewable energy applications , 2021 .

[15]  I. Al-lehyani A first-principle study of the stability and electronic properties of halide inorganic double perovskite Cs2PbX6 (X = Cl,I) for solar cell application , 2021 .

[16]  G. Mustafa,et al.  Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb2XGaBr6 (XNa, K) , 2021, International Journal of Energy Research.

[17]  Dong Ha Kim,et al.  Lead-free halide double perovskites: Toward stable and sustainable optoelectronic devices , 2021 .

[18]  Tahani H. Flemban,et al.  Optoelectronic and thermoelectric properties of double perovskite Rb2PtX6 (X = Cl, Br) for energy harvesting: First-principles investigations , 2021, Journal of Physics and Chemistry of Solids.

[19]  R. Ahmed,et al.  First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I) , 2021, Materials Chemistry and Physics.

[20]  Q. Mahmood,et al.  Ultralow Lattice Thermal Conductivity in Double Perovskite Cs2PtI6: A Promising Thermoelectric Material , 2020, ACS Applied Energy Materials.

[21]  Rongjian Sa,et al.  A first-principle study of the structural, mechanical, electronic and optical properties of vacancy-ordered double perovskite Cs2TeX6 (X = Cl, Br, I) , 2020 .

[22]  Ahmad A. Mousa,et al.  Ab initio studies of the structural, elastic, electronic and optical properties of the Ni3In intermetallic compound , 2020 .

[23]  Q. Mahmood,et al.  Probing of mechanical, optical and thermoelectric characteristics of double perovskites Cs2GeCl/Br6 by DFT method , 2020 .

[24]  M. Yaseen,et al.  First Principle Insight into the Structural, Optoelectronic, Half Metallic, and Mechanical Properties of Cubic Perovskite NdInO3 , 2020, Arabian Journal for Science and Engineering.

[25]  J. Iqbal,et al.  Optical and magnetic properties of manganese doped zinc sulphide: density functional theory approach , 2020 .

[26]  W. Benstaali,et al.  Thermoelectric, Structural, Optoelectronic and Magnetic properties of double perovskite Sr2CrTaO6: First principle Study , 2019, Materials Science and Engineering: B.

[27]  S. Dar,et al.  Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6 , 2019, RSC advances.

[28]  H. Labrim,et al.  Magnetism and phase diagrams of the doubles perovskite Sr2 CrIrO6: Monte Carlo simulations , 2019, Physica A: Statistical Mechanics and its Applications.

[29]  Xing’ao Li,et al.  Lead-Free Halide Double Perovskite Materials: A New Superstar Toward Green and Stable Optoelectronic Applications , 2019, Nano-micro letters.

[30]  S. Dar,et al.  A combined DFT, DFT + U and mBJ investigation on electronic structure, magnetic, mechanical and thermodynamics of double perovskite Ba2ZnOsO6 , 2018, Materials Science and Engineering: B.

[31]  X. Hou,et al.  High-Quality Cs2 AgBiBr6 Double Perovskite Film for Lead-Free Inverted Planar Heterojunction Solar Cells with 2.2 % Efficiency. , 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

[32]  T. Ma,et al.  First-principles study of electronic and optical properties of lead-free double perovskites Cs2NaBX6 (B = Sb, Bi; X = Cl, Br, I) , 2018, Journal of Physics and Chemistry of Solids.

[33]  G. Murtaza,et al.  Effect of Varying Pnictogen Elements (Pn=N, P, As, Sb, Bi) on the Optoelectronic Properties of SrZn2Pn2 , 2018 .

[34]  G. Murtaza,et al.  First principles investigations of electronics, magnetic, and thermoelectric properties of rare earth based PrYO 3 (Y=Cr, V) perovskites , 2017 .

[35]  Guangda Niu,et al.  Cs2AgBiBr6 single-crystal X-ray detectors with a low detection limit , 2017 .

[36]  F. Giustino,et al.  Cs2InAgCl6: A New Lead-Free Halide Double Perovskite with Direct Band Gap. , 2016, The journal of physical chemistry letters.

[37]  A. Gassoumi Electronic band structure and optoelectronic properties of double perovskite Sr2MgMoO6 through modified Becke-Johnson potential , 2016 .

[38]  D. Gupta,et al.  Structural, elastic and thermo-electronic properties of paramagnetic perovskite PbTaO3 , 2016 .

[39]  Wei Zhang,et al.  Metal halide perovskites for energy applications , 2016, Nature Energy.

[40]  R. Thapa,et al.  GGA + U and mBJ + U study of the optoelectronic, magnetic and thermoelectric properties of the SmAlO3 compound with spin–orbit coupling , 2016 .

[41]  Z. Ali,et al.  Theoretical studies of the paramagnetic perovskites MTaO3 (M = Ca, Sr and Ba) , 2015 .

[42]  M. Harb,et al.  Screened coulomb hybrid DFT investigation of band gap and optical absorption predictions of CuVO3, CuNbO3 and Cu5Ta11O30 materials. , 2014, Physical chemistry chemical physics : PCCP.

[43]  Tingting Shi,et al.  Unique Properties of Halide Perovskites as Possible Origins of the Superior Solar Cell Performance , 2014, Advanced materials.

[44]  M. Bilal,et al.  Thermoelectric properties of SbNCa3 and BiNCa3 for thermoelectric devices and alternative energy applications , 2014, Comput. Phys. Commun..

[45]  M. Johnston,et al.  Formamidinium lead trihalide: a broadly tunable perovskite for efficient planar heterojunction solar cells , 2014 .

[46]  Tsunehiro Takeuchi,et al.  Conditions of Electronic Structure to Obtain Large Dimensionless Figure of Merit for Developing Practical Thermoelectric Materials , 2009 .

[47]  P. Blaha,et al.  Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. , 2009, Physical review letters.

[48]  K. Kokko,et al.  Assessing the Perdew-Burke-Ernzerhof exchange-correlation density functional revised for metallic bulk and surface systems , 2007, 0711.3747.

[49]  David J. Singh,et al.  BoltzTraP. A code for calculating band-structure dependent quantities , 2006, Comput. Phys. Commun..

[50]  E. Lipparini The Density Functional Theory (DFT) , 2003 .

[51]  Q. Mahmood,et al.  Physical properties of lead-free double perovskites A2SnI6 (A= Cs, Rb) using ab-initio calculations for solar cell applications , 2021 .

[52]  R. Radhakrishnan,et al.  First principle study of Lead free halide double perovskites Cs2AuBiX6 (X = Cl, Br) , 2020 .

[53]  S. Dar,et al.  the electronic structure , optical , elastic , mechanical , thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba 2 InTaO 6 , 2019 .