Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Tong Wu; Jing Guo

doi:10.1063/5.0097213

Paper details

Research paper

Computational DFTComputational MultiscaleTheoretical

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Tong Wu, Jing Guo

2022·10.1063/5.0097213·arXiv:2207.05781

Samples

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

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

6 properties

Simulated Supercell DftMoS₂Studied MaterialBiCapping Or Contact

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

2 properties

SimulatedMoS₂Studied MaterialBiCapping Or Contacttop dielectric layerSubstrate / Dielectricsubstrate dielectric layerSubstrate / Dielectric

Materials

MoS₂

Studied Material

Also known as

monolayer MoS₂2H-MoS₂

studied material

Bismuth

Capping Or Contact

Why these are connected

Related documents with shared materials, methods, properties, or citations.

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Source
Band Edge Parameter	Δ (MoS₂ TB gap parameter)	1.66eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	t (nearest-neighbor hopping)	-1.1eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	valence band spin splitting (2λ)	0.15eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Spin Orbit Parameter	λ	0.075eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Decay Length	MIGS decay length 1/q	2nm	MoS₂	Modeled semimetal contact device structure for quantum trans	—
Surface Dos	D*	0.01/eV/f.u.	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Coupling Parameter	τ'	0.18eV	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Contact Transfer Length	transfer length	1nm	MoS₂ Bi	Modeled semimetal contact device structure for quantum trans	—

Properties

Type	Label	Value	Material	Sample	Source
Band Edge Parameter	Δ (MoS₂ TB gap parameter)	1.66eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	t (nearest-neighbor hopping)	-1.1eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	valence band spin splitting (2λ)	0.15eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Spin Orbit Parameter	λ	0.075eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Decay Length	MIGS decay length 1/q	2nm	MoS₂	Modeled semimetal contact device structure for quantum trans	—
Surface Dos	D*	0.01/eV/f.u.	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Coupling Parameter	τ'	0.18eV	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Contact Transfer Length	transfer length	1nm	MoS₂ Bi	Modeled semimetal contact device structure for quantum trans	—

Properties

Type	Label	Value	Material	Sample	Source
Band Edge Parameter	Δ (MoS₂ TB gap parameter)	1.66eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	t (nearest-neighbor hopping)	-1.1eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	valence band spin splitting (2λ)	0.15eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Spin Orbit Parameter	λ	0.075eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Decay Length	MIGS decay length 1/q	2nm	MoS₂	Modeled semimetal contact device structure for quantum trans	—
Surface Dos	D*	0.01/eV/f.u.	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Coupling Parameter	τ'	0.18eV	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Contact Transfer Length	transfer length	1nm	MoS₂ Bi	Modeled semimetal contact device structure for quantum trans	—

Properties

Type	Label	Value	Material	Sample	Source
Band Edge Parameter	Δ (MoS₂ TB gap parameter)	1.66eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	t (nearest-neighbor hopping)	-1.1eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Band Parameter	valence band spin splitting (2λ)	0.15eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Spin Orbit Parameter	λ	0.075eV	MoS₂	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Decay Length	MIGS decay length 1/q	2nm	MoS₂	Modeled semimetal contact device structure for quantum trans	—
Surface Dos	D*	0.01/eV/f.u.	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Coupling Parameter	τ'	0.18eV	MoS₂ Bi	Ab initio supercell simulation of a Bi-monolayer MoS₂ interf	—
Contact Transfer Length	transfer length	1nm	MoS₂ Bi	Modeled semimetal contact device structure for quantum trans	—

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Multiscale Modeling of Semimetal Contact to Two-Dimensional Transition Metal Dichalcogenide Semiconductor

Samples

Ab initio supercell simulation of a Bi-monolayer MoS₂ interface with a 2x2 Bi lattice stacked on a 3x3 monolayer 2H-MoS₂ lattice separated by 3.5 Å.

Modeled semimetal contact device structure for quantum transport with Bi contact on monolayer MoS2, a top dielectric layer, and a bottom oxide dielectric layer.

Materials

Why these are connected

Properties

Simulations

Properties

Simulations

Properties

Simulations

Properties

Simulations