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Chemical functionalization of the ZnO monolayer: structural and electronic properties

RSC advances, 2019-07, Vol.9 (38), p.21831-21843

2019

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Study on the Infrared and Raman spectra of Ti3AlB2, Zr3AlB2, Hf3AlB2, and Ta3AlB2 by first-principles calculations

Scientific reports, 2024-07, Vol.14 (1), p.15030-16, Article 15030

2024

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Ru4+-assisted phase transition in VO2 nanoparticles: Electronic structures and optical properties

Vacuum, 2021-10, Vol.192, p.110495, Article 110495

2021

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Unveiling the structure and electronic characteristics of amorphous GeS for high performance threshold switching

Applied physics letters, 2023-09, Vol.123 (11)

2023

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Density functional theory study of adsorption of organic molecules on ZnO monolayers: Implications for conduction type and electrical characteristics

Results in physics, 2024-01, Vol.56, p.107225, Article 107225

2024

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Theoretical study of the electronic and optical properties of rare-earth (RE = La, Ce, Pr, Nd, Eu, Gd, Tb)-doped VO2 nanoparticles

Computational materials science, 2019-04, Vol.161, p.415-421

2019

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Formation energies of intrinsic point defects in monoclinic VO2 studied by first-principles calculations

AIP advances, 2016-10, Vol.6 (10), p.105301-105301-9

2016

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Revisiting the ionic diffusion mechanism in Li3PS4 via the joint usage of geometrical analysis and bond valence method

Journal of Materiomics, 2019-12, Vol.5 (4), p.688-695

2019

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Visualization of the Diffusion Pathway of Protons in (NH4)2Si0.5Ti0.5P4O13 as an Electrolyte for Intermediate-Temperature Fuel Cells

Inorganic chemistry, 2018-01, Vol.57 (2), p.676-680

2018

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Energetics and magnetism of Co-doped GaN(0001) surfaces: A first-principles study

Journal of applied physics, 2014-12, Vol.116 (22)

2014

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Adsorption of C6H6 and C7H8 onto pristine and metal (Pd, Pt)-mediated ZnO monolayers: Electronic and gas sensing properties

Applied surface science, 2021-03, Vol.542, p.148767, Article 148767

2021

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Achieving highly efficient pH-universal hydrogen evolution by Mott-Schottky heterojunction of Co2P/Co4N

Chemical engineering journal (Lausanne, Switzerland : 1996), 2023-02, Vol.454, p.140230, Article 140230

2023

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Realization of p-type ZnO by (nN, Mg) codoping from first-principles

Optical materials, 2010-07, Vol.32 (9), p.1216-1222

2010

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Band-structure tunability via modulation of planar buckling in ZnO monolayer: Manifestation in optoelectronic and photocatalytic properties

Applied surface science, 2024-07, Vol.661, p.160045, Article 160045

2024

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Effect of hole doping and strain modulations on electronic structure and magnetic properties in ZnO monolayer

Applied surface science, 2019-02, Vol.467-468, p.22-29

2019

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Tuning the electronic and optical properties of two-dimensional gallium nitride by chemical functionalization

Vacuum, 2021-03, Vol.185, p.110008, Article 110008

2021

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Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study

Physical chemistry chemical physics : PCCP, 2015-08, Vol.17 (32), p.2998-214

2015

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Continuously tunable the phase transition behavior of VO2 by T-doping and the formation of T-T chain (T = Ta, Nb)

Ceramics international, 2024-02, Vol.50 (4), p.6543-6556

2024

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Co decoration and charge injection on the electronic structure and magnetic properties of ZnO monolayer: A first-principles study

Journal of magnetism and magnetic materials, 2022-02, Vol.544, p.168707, Article 168707

2022

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Tuning the Metal–Insulator Transition in TiO 2 /VO 2 Superlattices by Modifying the Layer Thickness or Inducing Defects

Journal of physical chemistry. C, 2022-04, Vol.126 (13), p.6016-6027

2022

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Elaborately tailored NiCo2O4 for highly efficient overall water splitting and urea electrolysis

Green chemistry : an international journal and green chemistry resource : GC, 2023-10, Vol.25 (20), p.8181-8195

2023

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Role of silicon on the conductivity GaSb surface: A first-principles study

Vacuum, 2023-11, Vol.217, p.112410, Article 112410

2023

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Atomic and electronic structures of charge-doping VO2: first-principles calculations

RSC advances, 2020-05, Vol.10 (32), p.18543-18552

2020

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Hydroxyl-functionalized ZnO monolayers for optoelectronic devices: Atomic structures and electronic properties

Vacuum, 2023-02, Vol.208, p.111721, Article 111721

2023

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Quantum-Sized Co Nanoparticles with Rich Vacancies Enabled the Uniform Deposition of Lithium Metal and Fast Polysulfide Conversion

Small (Weinheim an der Bergstrasse, Germany), 2024-09, p.e2406908

2024

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Chemical functionalization of the ZnO monolayer: structural and electronic properties

Study on the Infrared and Raman spectra of Ti3AlB2, Zr3AlB2, Hf3AlB2, and Ta3AlB2 by first-principles calculations

Ru4+-assisted phase transition in VO2 nanoparticles: Electronic structures and optical properties

Unveiling the structure and electronic characteristics of amorphous GeS for high performance threshold switching

Density functional theory study of adsorption of organic molecules on ZnO monolayers: Implications for conduction type and electrical characteristics

Theoretical study of the electronic and optical properties of rare-earth (RE = La, Ce, Pr, Nd, Eu, Gd, Tb)-doped VO2 nanoparticles

Formation energies of intrinsic point defects in monoclinic VO2 studied by first-principles calculations

Revisiting the ionic diffusion mechanism in Li3PS4 via the joint usage of geometrical analysis and bond valence method

Visualization of the Diffusion Pathway of Protons in (NH4)2Si0.5Ti0.5P4O13 as an Electrolyte for Intermediate-Temperature Fuel Cells

Energetics and magnetism of Co-doped GaN(0001) surfaces: A first-principles study

Adsorption of C6H6 and C7H8 onto pristine and metal (Pd, Pt)-mediated ZnO monolayers: Electronic and gas sensing properties

Achieving highly efficient pH-universal hydrogen evolution by Mott-Schottky heterojunction of Co2P/Co4N

Realization of p-type ZnO by (nN, Mg) codoping from first-principles

Band-structure tunability via modulation of planar buckling in ZnO monolayer: Manifestation in optoelectronic and photocatalytic properties

Effect of hole doping and strain modulations on electronic structure and magnetic properties in ZnO monolayer

Tuning the electronic and optical properties of two-dimensional gallium nitride by chemical functionalization

Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study

Continuously tunable the phase transition behavior of VO2 by T-doping and the formation of T-T chain (T = Ta, Nb)

Co decoration and charge injection on the electronic structure and magnetic properties of ZnO monolayer: A first-principles study

Tuning the Metal–Insulator Transition in TiO 2 /VO 2 Superlattices by Modifying the Layer Thickness or Inducing Defects

Elaborately tailored NiCo2O4 for highly efficient overall water splitting and urea electrolysis

Role of silicon on the conductivity GaSb surface: A first-principles study

Atomic and electronic structures of charge-doping VO2: first-principles calculations

Hydroxyl-functionalized ZnO monolayers for optoelectronic devices: Atomic structures and electronic properties

Quantum-Sized Co Nanoparticles with Rich Vacancies Enabled the Uniform Deposition of Lithium Metal and Fast Polysulfide Conversion

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