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Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles

Journal of applied physics, 2020-01, Vol.127 (3)

2020

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Penta-PdX2 (X = S, Se, Te) monolayers: promising anisotropic thermoelectric materials

Journal of materials chemistry. A, Materials for energy and sustainability, 2019, Vol.7 (18), p.11134-11142

2019

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A first-principles study on the electronic, piezoelectric, and optical properties and strain-dependent carrier mobility of Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers

Physical chemistry chemical physics : PCCP, 2022-12, Vol.25 (1), p.274-285

2022

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Ferromagnetic vanadium disulfide VS2 monolayers with high Curie temperature and high spin polarization

Physical chemistry chemical physics : PCCP, 2023-04, Vol.25 (14), p.10143-10154

2023

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Thermoelectric properties of strontium oxide under pressure: First-principles study

Physics letters. A, 2021-02, Vol.390, p.127083, Article 127083

2021

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Thermal transport properties of semimetal scandium antimonide: a first-principles study

Applied physics. A, Materials science & processing, 2021-07, Vol.127 (7), Article 543

2021

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Structural and electronic transport properties of a SiC chain encapsulated inside a SiC nanotube: first-principles study

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (46), p.25548-25557

2019

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Modifying a D-A-π-A-D HTM system for higher hole mobility by the meta -substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Nanoscale, 2023-07, Vol.15 (28), p.12048-12063

2023

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Strain-modulated mechanical, electronic, and thermal transport properties of two-dimensional PdS2 from first-principles investigations

Applied physics. A, Materials science & processing, 2019, Vol.125 (1), p.1-11, Article 33

2019

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Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method

Theoretical chemistry accounts, 2021-05, Vol.140 (5), Article 51

2021

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Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O) 6

The Journal of chemical physics, 2016-10, Vol.145 (15), p.154307-154307

2016

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An Efficient Dopant for Introducing Magnetism into Topological Insulator Bi2Se3

Materials, 2022-05, Vol.15 (11), p.3864

2022

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Ab initio investigation of cationic water cluster (H2O)13+ via particle swarm optimization algorithm

Theoretical chemistry accounts, 2019-06, Vol.138 (6), p.1-14, Article 83

2019

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Quantum anomalous/valley Hall effect and tunable quantum state in hydrogenated arsenene decorated with a transition metal

Physical chemistry chemical physics : PCCP, 2018, Vol.2 (17), p.12138-12148

2018

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Thermoelectric properties of MoC monolayers from first-principles calculations

AIP advances, 2020-12, Vol.10 (12), p.125220-125220-7

2020

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Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal

Journal of applied physics, 2010-05, Vol.107 (9), p.093509-093509-10

2010

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First-Principles Study of Structure, Elastic Properties, and Thermal Conductivity of Monolayer Calcium Hydrobromide

Advances in Condensed Matter Physics, 2021-02, Vol.2021, p.1-7

2021

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High pressure phase transition of Ce–La alloy from first-principles calculations

Journal of alloys and compounds, 2015-08, Vol.640, p.201-204

2015

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First-principles studies on the structural, electronic and thermal transport characteristics of half-Heusler compounds LiXN (X=Mg, Zn)

Solid state communications, 2023-06, Vol.366-367, p.115156, Article 115156

2023

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Electronic structure, optical properties, and phonon transport in Janus monolayer PtSSe via first-principles study

Philosophical magazine (Abingdon, England), 2019-04, Vol.99 (8), p.1025-1040

2019

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Study of the thermodynamic properties of CeO2 from ab initio calculations: the effect of phonon-phonon interaction

The Journal of chemical physics, 2015-01, Vol.142 (1), p.014503-014503

2015

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Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of α-Phase Se2Te and SeTe2 Monolayers

Nanomaterials (Basel, Switzerland), 2022-01, Vol.12 (1), p.40

2022

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Two-dimensional AlXY (X = S, Se, and Y = Cl, Br, I) monolayers: promising photocatalysts for water splitting with high-anisotropic carrier mobilities

Journal of materials chemistry. A, Materials for energy and sustainability, 2022-11, Vol.1 (42), p.22676-22685

2022

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Electronic and thermoelectric properties of semiconducting Bi2SSe2 and Bi2S2Se monolayers with high optical absorption

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (43), p.26753-26763

2022

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Electronic structure and magnetothermal properties of strongly-correlated compound NpB2 via first-principles and Monte Carlo study

Journal of magnetism and magnetic materials, 2023-12, Vol.588, p.171452, Article 171452

2023

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Thermoelectric properties of Janus MXY (M = Pd, Pt; X, Y = S, Se, Te) transition-metal dichalcogenide monolayers from first principles

Penta-PdX2 (X = S, Se, Te) monolayers: promising anisotropic thermoelectric materials

A first-principles study on the electronic, piezoelectric, and optical properties and strain-dependent carrier mobility of Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers

Ferromagnetic vanadium disulfide VS2 monolayers with high Curie temperature and high spin polarization

Thermoelectric properties of strontium oxide under pressure: First-principles study

Thermal transport properties of semimetal scandium antimonide: a first-principles study

Structural and electronic transport properties of a SiC chain encapsulated inside a SiC nanotube: first-principles study

Modifying a D-A-π-A-D HTM system for higher hole mobility by the meta -substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Strain-modulated mechanical, electronic, and thermal transport properties of two-dimensional PdS2 from first-principles investigations

Structural exploration and properties of (BN)6 cluster via ab initio in combination with particle swarm optimization method

Ab initio investigation of structure, stability, thermal behavior, bonding, and infrared spectra of ionized water cluster (H2O) 6

An Efficient Dopant for Introducing Magnetism into Topological Insulator Bi2Se3

Ab initio investigation of cationic water cluster (H2O)13+ via particle swarm optimization algorithm

Quantum anomalous/valley Hall effect and tunable quantum state in hydrogenated arsenene decorated with a transition metal

Thermoelectric properties of MoC monolayers from first-principles calculations

Theoretical investigation of the high pressure structure, lattice dynamics, phase transition, and thermal equation of state of titanium metal

First-Principles Study of Structure, Elastic Properties, and Thermal Conductivity of Monolayer Calcium Hydrobromide

High pressure phase transition of Ce–La alloy from first-principles calculations

First-principles studies on the structural, electronic and thermal transport characteristics of half-Heusler compounds LiXN (X=Mg, Zn)

Electronic structure, optical properties, and phonon transport in Janus monolayer PtSSe via first-principles study

Study of the thermodynamic properties of CeO2 from ab initio calculations: the effect of phonon-phonon interaction

Biaxial Tensile Strain-Induced Enhancement of Thermoelectric Efficiency of α-Phase Se2Te and SeTe2 Monolayers

Two-dimensional AlXY (X = S, Se, and Y = Cl, Br, I) monolayers: promising photocatalysts for water splitting with high-anisotropic carrier mobilities

Electronic and thermoelectric properties of semiconducting Bi2SSe2 and Bi2S2Se monolayers with high optical absorption

Electronic structure and magnetothermal properties of strongly-correlated compound NpB2 via first-principles and Monte Carlo study

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