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RESEARCH PAPER · Journal of Materials Research and Technology · 2019

Electronic and optical properties of Tl4GeX3 (X = S, Se and Te) compounds for optoelectronics applications: insights from DFT-computations

Shah Khalid, Yue Ma, Xiaoliang Sun, Guanggang Zhou, Haicheng Wu, Guiwu Lu, Zhenqing Yang, Junaid Khan, R. Khenata, Abdelmadjid Bouhemadou

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Electronic and optical properties of Tl4GeX3 (X = S, Se and Te) compounds for optoelectronics applications: insights from DFT-computationsOriginalEffect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study12Effect of Solute Ce on Mechanical Properties and Electronic Structure of γ-Fe: Insights from a First-principles Study10Origin mechanism of pitting corrosion induced by cerium inclusions31First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K2NiP2 ternary compound9Effect of Introducing Defects and Doping on Different Properties of Monolayer MoS210Theoretical investigation of electronic and optical properties of doped and defective MoSe2 monolayers24Effect of Mixing Entropy on the Solid Solubility of Lanthanum in Steels0Mechanism analysis of pitting induced by Al2O3 inclusions: insight from simulation calculation3Elucidating Li+‐Ion Interactions with Ethylene Carbonate: Insights from Vibrational Infrared Spectroscopy, Electron Affinity Analysis, and Charge Dynamics to Enhance Lithium‐Ion Battery Performance4Effect of solid solution rare earth (La, Ce, Y) on the mechanical properties of α-Fe1Effect of Mixing Entropy on the Solid Solubility of Lanthanum in Fe Alloys0Exploring the potential of TlInX2 (X = Se, Te) materials: First-principles investigation for the optoelectronic and thermoelectric applications2Structural, opto-electronic, and elastic responses of double perovskite K2NaTiA6 (A=Cl and Br) for photovoltaic application: A DFT study7First-principles analysis of effects of cerium doping on electrochemical corrosion behaviors of steel49Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations5Mechanical stability and optoelectronic potential of halide perovskites AXCl3 (A = Ca, Sr; X = K, Rb): A DFT study7Investigating structural, vibrational, electronic, and optical properties of W 0.5 Mo 0.5 S 2 x Se 2(1− x ) layered quaternary alloys using ab initio for optoelectronic applications4Enhancing the optoelectronic and mechanical response of MgXCl3 (X = Rb, Cl) for advance energy conversion applications2Theoretical insights into the electrochemical potential of Cu3Si as an electrode material for lithium-ion batteries1Ab initio calculations of structural, phonon, thermal, electronic, and optical properties of W x Mo1− x S2 y Se2(1− y ) materials for x = 0, 0.125; y = 0.0625, 0.1253Analyzing Optical Characteristics of Monolayer MoSe2 with Ta Doping Using DFT Method0Exploring the Structural, Electronic, and Optical Properties of Cs 2 TeX 6 (X = Cl, Br) Double Perovskites for Next‐Generation Solar Cells2First principles study on the effects of N, Mn, Co, Ni, and Cu on the electronic structure and mechanical properties of austenitic steel0Mechanism of Rare Earth Inclusions Improving Crack Initiation Resistance in Non-oriented Silicon Steel1Tailoring the optoelectronic and photocatalytic properties of MgH2 through Sr and Ca doping for sustainable energy technologies1Performance and Stability of LaFe1-xCoxO3 Perovskite Oxygen Carriers in Chemical Looping Partial Oxidation of Methane0Semiconducting and optical characteristics of KScO₂F, RbScO₂F and CsScO₂F for photovoltaic applications1Exploring the structural, opto-electronic, mechanical responses of BaScO₂X (Br, Cl) oxyhalides for photovoltaics and solar energy conversion applications0

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  1. Effect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study

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  2. Effect of Solute Ce on Mechanical Properties and Electronic Structure of γ-Fe: Insights from a First-principles Study

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  3. Origin mechanism of pitting corrosion induced by cerium inclusions

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  4. First principles calculation to investigate the structural, electronic, elastic, mechanical, and optical properties of K2NiP2 ternary compound

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  5. Effect of Introducing Defects and Doping on Different Properties of Monolayer MoS2

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  7. Effect of Mixing Entropy on the Solid Solubility of Lanthanum in Steels

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  10. Effect of solid solution rare earth (La, Ce, Y) on the mechanical properties of α-Fe

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  11. Effect of Mixing Entropy on the Solid Solubility of Lanthanum in Fe Alloys

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  18. Enhancing the optoelectronic and mechanical response of MgXCl3 (X = Rb, Cl) for advance energy conversion applications

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  19. Theoretical insights into the electrochemical potential of Cu3Si as an electrode material for lithium-ion batteries

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