Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

Kun Yang; Jianxin Yu; Jia Zhang; Sheng Meng; Jin Zhang

doi:10.48550/arxiv.2505.24186

Paper details

Research paper

Computational DFTComputational AimdComputed Band Structure

Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

Kun Yang, Jianxin Yu, Jia Zhang, Sheng Meng et al.

2025·10.48550/arxiv.2505.24186·arXiv:2505.24186

Samples

Each sample groups how it was prepared, characterized, and measured. Click a card to expand.

Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

8 properties

Simulated Supercell DftMoS₂Studied Material

Materials

MoS₂

Studied Material

Also known as

3R-MoS₂bilayer 3R-MoS₂

Variables

stacking= rhombohedral

dimensionality= bilayer

studied material

Properties

Type	Label	Value	Material	Sample	Condition	Source
Xrd Lattice Constant A	in-plane lattice constant	3.15angstrom	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Xrd Lattice Constant A	in-plane lattice constant	3.18angstrom	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Xrd Lattice Constant A	in-plane lattice constant	3.21angstrom	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Xrd Lattice Constant A	in-plane lattice constant	3.3angstrom	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Calculated Band Gap	indirect band gap	1.29eV	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Photoexcited Carrier Density	nph	0.1e/unit cell	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Photoexcited Carrier Density	nph	0.2e/unit cell	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Photoexcited Carrier Density	nph	0.8e/unit cell	MoS₂	Bilayer rhombohedrally stacked 3R-MoS₂ used for first-princi		—
Optical Band Gap	band gap	1.29eV	MoS₂	—	—	—

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Photostriction-tunable Polarization and Structural Dynamics in Interlayer Sliding Ferroelectrics

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Bilayer rhombohedrally stacked 3R-MoS₂ used for first-principles and TDDFT calculations of photostriction, polarization, and sliding barrier evolution under lattice expansion.

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Simulations

Simulations

Simulations

Simulations