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RESEARCH PAPER · Solar Energy · 2020

Optical transparency, carrier mobility, and electrical conductivity of La-based copper layered oxychalcogenides: A density functional theory study

Mi Zhong, Wei Dong Zeng, Fusheng Liu, Bin Tang, Qi‐Jun Liu

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Optical transparency, carrier mobility, and electrical conductivity of La-based copper layered oxychalcogenides: A density functional theory studyOriginalPhotocatalytic properties of novel two-dimensional B4C3/g-C3N4 van der Waals heterojunction with moderate bandgap and high carrier mobility: A theoretical study69Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study12Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy9Ion doping simultaneously increased the carrier density and modified the conduction type of Sb2Se3 thin films towards quasi-homojunction solar cell41Density functional theory study on the structural, electronic, optical and photocatalytic properties of BaTa2O6, Ba2Ta15O32, Ba3Ta5O15 and Ba5Ta4O159Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study3Effects of pressure on structural, electronic, optical, and mechanical properties of ZrTe5: A density functional theory study9Correlation between carrier mobility and effective mass in Sr2RuO4–xFx (x = 2) under uniaxial strain using the Yukawa screened PBE0 hybrid functional27Screening criteria for high-performance p-type transparent conducting materials and their applications51First-principles calculations on electronic, optical and photocatalytic properties of BiNbO411Sc doped WSe2 monolayer: a candidate for enhanced adsorption and detection of SF6 decomposition gases31Modulation effect of low-electronegativity non-metallic elements on the electronic structure of group-IVB transition metal oxides1First-principles calculations of the structural, mechanical, electronic, and optical properties of BaX2 (X=O, S, Se and Te) compounds25Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations8Large-Scale Ultrafast Strain Engineering of CVD-Grown Two-Dimensional Materials on Strain Self-Limited Deformable Nanostructures toward Enhanced Field-Effect Transistors23Design ambipolar conductivity on wide-gap semiconductors: The case of Al- and Na-doped CaS15Advanced adjustable sensor for multi-signal analysis via construction of co-continuous dual-sensing networks7Influence of C-vacancy-line defect on electronic and optical properties and quantum capacitance of Ti2CO2 MXene: A first-principles study8Electrical conductivity and corrosion resistance of Mo/Ti/Mn-based composite conversion films on AZ91D magnesium alloy191.37×102 S·cm-1 p-type conductivity LaCuOS films with a very wide optical transparency window of 400-6000 nm4p-Type LaCuOS films grown by PLD using a quaternary target fabricated by a two-step solid-state reaction/sulfurization process6Mechanism of interface modulation of g-C3N4/β-ZrNBr S-type heterojunction to enhance photocatalytic performance20Wide-Gap p-Type Layered Oxychalcogenides AE2CuInO3Ch (AE: Alkaline Earth; Ch: Chalcogen): Unusually Low Residual Carrier Concentration and Green-to-Red Emission7Optical and Electronic Properties of p‐type Transparent Conductive Oxide Cs2Pb2O3: A Density Functional Theory Study0Geometrical, elastic, electronic, phonon, and optical properties of Na3AgO2 from first-principles calculation6First-Principles Study of the Mechanical, Electronic, and Optical Properties of Ternary Chalcogenide Compounds5Wurtzite MgSe: a promising candidate with excellent visible light transparency and p-type conductivity10Investigating Carrier Transport Dynamics in Ag/CuS/Ti Schottky Barrier Diodes through Theoretical and Experimental Determination of Their Effective Hole Mass3First-principles study on the electronic, optical, and transport properties of P-type transparent conductive oxides Sn2NbxTa2-xO7 (x = 2, 1.5, 1, 0.5, 0)18Intrinsic defects in p-type transparent conductor CuI: A first-principles study2First-principles study on the electronic structure and optical properties of metal elements (X = Ge, Sn, Pb, Sb, Bi) doped cubic CuI0Prediction of the p-type and n-type properties of X2TeOy (X=Li, Na, K, Rb, Cs, y=3,4) and study of their structural, electronic, transport and optical properties: A density functional theory study0Density functional theory study of Mg3TeO6 with excellent optical properties and p-type performance1First-principles prediction of p-type transparent conductivity of ditellurium trioxide sulfate Te2SO71Electronic structure, optoelectronic properties and p-type conductivity of ternary metal oxides family AB2O6 (A=Sn, Pb, Bi; B=V, Nb, Ta): based on first principles15Orbital coupling–anion synergy in AB 2 Ch 4 semiconductors: band engineering for high-performance p-type transparent conductive materials3Mechanical, electronic, and optical properties, and quantum capacitance of Janus Zr M C T 2 ( M = Ti , Cr, Mn, Hf; T = O , F, OH) MXenes: First-principles predictions0Prediction of electrostatic sensitivity in energetic materials via comprehensive analysis of electrostatic Hazard development step0Strain greatly improves the visible light transparency and p-type electrical conductivity for GaAgS22Electronic structure engineering and photocatalytic potential of MA2N4 two-dimensional materials: a first-principles perspective0

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  2. Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study

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  3. Explanation for the conductivity difference of half-Heusler transparent conductors via ionization energy

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  4. Ion doping simultaneously increased the carrier density and modified the conduction type of Sb2Se3 thin films towards quasi-homojunction solar cell

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  5. Density functional theory study on the structural, electronic, optical and photocatalytic properties of BaTa2O6, Ba2Ta15O32, Ba3Ta5O15 and Ba5Ta4O15

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  6. Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study

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  7. Effects of pressure on structural, electronic, optical, and mechanical properties of ZrTe5: A density functional theory study

    Physica B Condensed Matter · 2021-07-27

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  8. Correlation between carrier mobility and effective mass in Sr2RuO4–xFx (x = 2) under uniaxial strain using the Yukawa screened PBE0 hybrid functional

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  9. Screening criteria for high-performance p-type transparent conducting materials and their applications

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  10. First-principles calculations on electronic, optical and photocatalytic properties of BiNbO4

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  11. Sc doped WSe2 monolayer: a candidate for enhanced adsorption and detection of SF6 decomposition gases

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  12. Modulation effect of low-electronegativity non-metallic elements on the electronic structure of group-IVB transition metal oxides

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  14. Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations

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  15. Large-Scale Ultrafast Strain Engineering of CVD-Grown Two-Dimensional Materials on Strain Self-Limited Deformable Nanostructures toward Enhanced Field-Effect Transistors

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  16. Design ambipolar conductivity on wide-gap semiconductors: The case of Al- and Na-doped CaS

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  17. Advanced adjustable sensor for multi-signal analysis via construction of co-continuous dual-sensing networks

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  18. Influence of C-vacancy-line defect on electronic and optical properties and quantum capacitance of Ti2CO2 MXene: A first-principles study

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  19. Electrical conductivity and corrosion resistance of Mo/Ti/Mn-based composite conversion films on AZ91D magnesium alloy

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  20. 1.37×102 S·cm-1 p-type conductivity LaCuOS films with a very wide optical transparency window of 400-6000 nm

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  21. p-Type LaCuOS films grown by PLD using a quaternary target fabricated by a two-step solid-state reaction/sulfurization process

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  22. Mechanism of interface modulation of g-C3N4/β-ZrNBr S-type heterojunction to enhance photocatalytic performance

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  23. Wide-Gap p-Type Layered Oxychalcogenides AE2CuInO3Ch (AE: Alkaline Earth; Ch: Chalcogen): Unusually Low Residual Carrier Concentration and Green-to-Red Emission

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  34. First-principles prediction of p-type transparent conductivity of ditellurium trioxide sulfate Te2SO7

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