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RESEARCH PAPER · Journal of Physics and Chemistry of Solids · 2021

First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionals

C.P. Sujith, Saji Joseph, Thomas Mathew, Vincent Mathew

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First-principles investigation of structural, electronic and optical properties of quasi-one-dimensional barium cadmium chalcogenides Ba2CdX3 (X = S, Se, Te) using HSE06 and GGA-PBE functionalsOriginalTunable Electronic Properties of MoS2/SiC Heterostructures: A First-Principles Study8Cu(C3H3N3S3)3 Adsorption onto ZnTiO3/TiO2 for Coordination-Complex Sensitized Photochemical Applications12Exploring the electronic and optical anisotropy of quasi-one-dimensional ternary chalcogenide CrSbSe3: a DFT study15Ab initio investigation of the structural and electronic properties of tantalum thallium chalcogenides TaTlX3 (X = S,Se)8The Effect of La3+ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO3 Photocatalyst, a DFT Study20La3+’s Effect on the Surface (101) of Anatase for Methylene Blue Dye Removal, a DFT Study14Ferroelectricity and nanotube-induced synthesis of one-dimensional group-Ⅳ monochalcogenide nanowires10Large birefringence in the quasi-one-dimensional material Sb2Se3: A DFT investigation of electronic and optical anisotropy192D BN-biphenylene: structure stability and properties tenability from a DFT perspective17Thermal and Electronic Properties of Ba2MnSe36The Electronic and Optical Properties of Ultrathin Nanostructured Preseodymium Dioxide8Large optical anisotropy in quasi-one-dimensional tantalum thallium chalcogenides TaTlX3 (X = S, Se): A first-principles investigation3A first principles characterization of electronic and optical anisotropy of quasi-one-dimensional transition metal lead sulfides PbMS3 (M = Hf, Zr)3Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd3M2Se2 (M = Pb, Sn) Dichalcogenides: A Computational Study0A first-principles study of ternary metal chalcogenides Ba2MnX3 (X=Te,Se,S) for efficient thermoelectric applications empowered by machine-learning interatomic potential12The quest for optimal photovoltaics: A theoretical exploration of quasi-one-dimensional tin based chalcogenides XSnS 3 (X=Ba, Sr)3First-principles study on electrical and optical properties of two-dimensional GaN/AlGaN heterostructures1Cyanide Removal by ZnTiO3/TiO2/H2O2/UVB System: A Theoretical-Experimental Approach10Ultraviolet active novel chalcogenides BAlTe 2 (B = Rb, Cs): the structural, optoelectronic, mechanical, and vibrational properties for energy harvesting applications through first principles approach13Theoretical and Experimental Analysis of Hydroxyl and Epoxy Group Effects on Graphene Oxide Properties41Selective separation of lithium from the hydrochloric acid leachate of lithium ores via the extraction system containing TBP-FeCl335Tailoring Electronic Properties of 6H‐SiC with Different Composition of Silicon by First‐Principles Calculations1Tunable ferroelectricity of group Ⅳ–Ⅵ nanowires under composition modulation0Sustainable and efficient recovery of lithium from rubidium raffinate via solvent extraction17Physical properties of novel double perovskite oxides Ba2XSbO6(X = P, As) by first-principle calculations34Study on flotation and molecular simulation of gasification fine slag enhanced by compound collector6Ab initio Investigation of quasi-one-dimensional ternary chalcogenides Sr2ZnX3 (X = S, Se, Te) for efficient photovoltaic and thermoelectric applications6P-type doped AlxGa1-xAs nanowire photocathode: A theoretical perspective on structural and optoelectronic properties1Investigating the potential of triclinic ABSe3 (A = Li, Na, K, Rb, Cs; B = Si, Ge, Sn) perovskites as a new class of lead-free photovoltaic materials15Exploration of electronic and optical properties of chalcogenide perovskite materials AHfS3 (A = Ba, Sr) for light-emitting semiconductors: First-principles study1Controllable ferroelectricity and unique layer-by-layer migration behavior in group-III monochalcogenide monolayers0Zinc-Modified Mordenite Zeolite as a Molecular Carrier for Donepezil: A Framework for Drug Delivery Applications4Optoelectronic and thermoelectric performance of Tl2SiSe3 ternary chalcogenide compound: A first-principles study1Tributyl phosphate-ionic liquid system for selective lithium extraction from acid leachate of waste LiFePO4 battery cathode0Intra-interlayer competition: a key regulator for sliding ferroelectricity in hydrogen-functionalized group-III monochalcogenide monolayer0Investigation of electronic, mechanical and thermodynamic properties of SiO2–CaO–Al2O3 ternary inclusions in steel based on density functional theory2Oxygen-Vacancy-Induced Electronic Structure Modulation in ZnTiO3 Perovskite: A Combined DFT and SCAPS-1D Study Toward Photovoltaic Applications2Solving oxygen embrittlement of multi-principal alloys via grain boundary and surface adsorption engineering during laser-directed energy deposition additive manufacturing0Thermoelectric Potential of Ba-Metal Chalcogenides: A Theoretical Investigation Predicting Thermoelectric Performance in Ba2CdX3 (X = S, Se)0Phenoxazine-Type Pigments from Pycnoporus sanguineus as ZnTiO3/TiO2 Sensitizers for DSSCs0Tuning CO2, CH4 and N2O adsorption on MoS2 via Co, V, W and Zr decoration: a first-principles investigation0

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  5. The Effect of La3+ on the Methylene Blue Dye Removal Capacity of the La/ZnTiO3 Photocatalyst, a DFT Study

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  14. Impact of M‐Site Cation Variation on Structural, Electronic, and Optical Properties of Pd3M2Se2 (M = Pb, Sn) Dichalcogenides: A Computational Study

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  16. The quest for optimal photovoltaics: A theoretical exploration of quasi-one-dimensional tin based chalcogenides XSnS 3 (X=Ba, Sr)

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  17. First-principles study on electrical and optical properties of two-dimensional GaN/AlGaN heterostructures

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  18. Cyanide Removal by ZnTiO3/TiO2/H2O2/UVB System: A Theoretical-Experimental Approach

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