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Injection of oxygen vacancies in the bulk lattice of layered cathodes

Nature nanotechnology, 2019-06, Vol.14 (6), p.602-608

2019

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The oxygen vacancy in Li-ion battery cathode materials

Nanoscale horizons, 2020-11, Vol.5 (11), p.1453-1466

2020

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Enhanced optical absorption via cation doping hybrid lead iodine perovskites

Scientific reports, 2017-08, Vol.7 (1), p.7843-7, Article 7843

2017

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How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH3

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (9), p.7688-7694

2024

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Enhanced OER catalytic activity of single metal atoms supported by the pentagonal NiN2 monolayer: insight from density functional theory calculations

Physical chemistry chemical physics : PCCP, 2024-02, Vol.26 (7), p.6292-6299

2024

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Ultra-high photoelectric conversion efficiency and obvious carrier separation in photovoltaic ZnIn2X4 (X = S, Se, and Te) van der Waals heterostructures

Dalton transactions : an international journal of inorganic chemistry, 2024-03, Vol.53 (10), p.4729-4736

2024

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P-block atom modified Sn(200) surface as a promising electrocatalyst for two-electron CO2 reduction: a first-principles study

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (43), p.26556-26563

2022

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The unique photoelectronic properties of the two-dimensional Janus MoSSe/WSSe superlattice: a first-principles study

Dalton transactions : an international journal of inorganic chemistry, 2022-11, Vol.51 (42), p.1612-1611

2022

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Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting

Scientific reports, 2016-09, Vol.6 (1), p.32764-32764, Article 32764

2016

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Enhanced optical absorption in two-dimensional Ruddlesden–Popper (C6H5CH2NH3)2PbI4 perovskites via biaxial strain and surface doping

Dalton transactions : an international journal of inorganic chemistry, 2023-08, Vol.52 (32), p.11067-11075

2023

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Janus MoSSe Nanotubes: Tunable Band Gap and Excellent Optical Properties for Surface Photocatalysis

Advanced theory and simulations, 2018-10, Vol.1 (10), p.n/a

2018

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The Electronic Structure and Optical Properties of Two‐Dimensional BiOX–YO3 (X = Cl, Br, and I; Y = Mo, W) Heterostructures

physica status solidi (b), 2019-11, Vol.256 (11), p.n/a

2019

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Uncovering the Veil of the Degradation in Perovskite CH3NH3PbI3 upon Humidity Exposure: A First-Principles Study

The journal of physical chemistry letters, 2015-08, Vol.6, p.3289-3295

2015

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Tunable band gap and magnetism of the two-dimensional nickel hydroxide

RSC advances, 2015-01, Vol.5 (94), p.77154-77158

2015

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Effect of surface composition on electronic properties of methylammonium lead iodide perovskite

Journal of Materiomics, 2015-09, Vol.1 (3), p.213-220

2015

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First-Principles Study of Novel Two-Dimensional (C4H9NH3)2PbX4 Perovskites for Solar Cell Absorbers

The journal of physical chemistry letters, 2017-02, Vol.8 (4), p.876-883

2017

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Unusual Li-Ion Transfer Mechanism in Liquid Electrolytes: A First-Principles Study

The journal of physical chemistry letters, 2016-11, Vol.7 (22), p.4795-4801

2016

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The Influence of Dipole Moments Induced by Organic Molecules and Domain Structures on the Properties of CH3NH3PbI3 Perovskite

Advanced theory and simulations, 2019-07, Vol.2 (7), p.n/a

2019

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Understanding the influence of bending on OER activity in metal phthalocyanines: A first-principles study

Applied surface science, 2023-05, Vol.618, p.156582, Article 156582

2023

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Stable ScS2 nanostructures with tunable electronic and magnetic properties

Solid state communications, 2015-10, Vol.220, p.12-16

2015

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Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles

ACS catalysis, 2019-11, Vol.9 (11), p.10528-10535

2019

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Graphene/M2OS (M = Ga, In) van der Waals Heterostructure with Robust Ohmic Contact

ACS applied electronic materials, 2024-04, Vol.6 (4), p.2568-2574

2024

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Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

Physical chemistry chemical physics : PCCP, 2017-08, Vol.19 (31), p.20968-20973

2017

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Excellent visible light absorption and ultra-high photoelectric conversion efficiency of two-dimensional (MoSe2)x(MoSTe)1-x mosaic heterostructures

Chemical physics, 2024-07, Vol.583, p.112299, Article 112299

2024

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Designing CMOS compatible efficient ohmic contacts to WSi2N4via surface-engineered Mo2B monolayer electrodes

Journal of materials chemistry. C, Materials for optical and electronic devices, 2024-01, Vol.12 (2), p.648-654

2024

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Injection of oxygen vacancies in the bulk lattice of layered cathodes

The oxygen vacancy in Li-ion battery cathode materials

Enhanced optical absorption via cation doping hybrid lead iodine perovskites

How spin state and oxidation number of transition metal atoms determine molecular adsorption: a first-principles case study for NH3

Enhanced OER catalytic activity of single metal atoms supported by the pentagonal NiN2 monolayer: insight from density functional theory calculations

Ultra-high photoelectric conversion efficiency and obvious carrier separation in photovoltaic ZnIn2X4 (X = S, Se, and Te) van der Waals heterostructures

P-block atom modified Sn(200) surface as a promising electrocatalyst for two-electron CO2 reduction: a first-principles study

The unique photoelectronic properties of the two-dimensional Janus MoSSe/WSSe superlattice: a first-principles study

Spatial separation of photo-generated electron-hole pairs in BiOBr/BiOI bilayer to facilitate water splitting

Enhanced optical absorption in two-dimensional Ruddlesden–Popper (C6H5CH2NH3)2PbI4 perovskites via biaxial strain and surface doping

Janus MoSSe Nanotubes: Tunable Band Gap and Excellent Optical Properties for Surface Photocatalysis

The Electronic Structure and Optical Properties of Two‐Dimensional BiOX–YO3 (X = Cl, Br, and I; Y = Mo, W) Heterostructures

Uncovering the Veil of the Degradation in Perovskite CH3NH3PbI3 upon Humidity Exposure: A First-Principles Study

Tunable band gap and magnetism of the two-dimensional nickel hydroxide

Effect of surface composition on electronic properties of methylammonium lead iodide perovskite

First-Principles Study of Novel Two-Dimensional (C4H9NH3)2PbX4 Perovskites for Solar Cell Absorbers

Unusual Li-Ion Transfer Mechanism in Liquid Electrolytes: A First-Principles Study

The Influence of Dipole Moments Induced by Organic Molecules and Domain Structures on the Properties of CH3NH3PbI3 Perovskite

Understanding the influence of bending on OER activity in metal phthalocyanines: A first-principles study

Stable ScS2 nanostructures with tunable electronic and magnetic properties

Understanding the Influence of Cation Doping on the Surface Chemistry of NaTaO3 from First Principles

Graphene/M2OS (M = Ga, In) van der Waals Heterostructure with Robust Ohmic Contact

Tuning band gaps and optical absorption of BiOCl through doping and strain: insight form DFT calculations

Excellent visible light absorption and ultra-high photoelectric conversion efficiency of two-dimensional (MoSe2)x(MoSTe)1-x mosaic heterostructures

Designing CMOS compatible efficient ohmic contacts to WSi2N4via surface-engineered Mo2B monolayer electrodes

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