Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Yang-hao Chan; Jonah B. Haber; Mit H. Naik; Diana Y. Qiu; Felipe H. da Jornada

doi:10.1021/acs.nanolett.5c04479

Paper details

Research paper

Computational DFTTheoreticalComputed PL

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Yang-hao Chan, Jonah B. Haber, Mit H. Naik, Diana Y. Qiu et al.

2025·10.1021/acs.nanolett.5c04479·arXiv:2505.15523

Samples

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

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

2 characterizations2 figures

Simulated Supercell DftMoS₂Studied Material

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

2 characterizations2 properties2 figures

Simulated Supercell DftMoS₂Studied MaterialMoS₂ with S vacancyStudied Material

Materials

MoS₂

Studied Material

Also known as

monolayer MoS₂

studied material

sulfur vacancy in MoS₂

MoS₂ with S vacancy

Studied Material

Also known as

Why these are connected

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

Exciton-defect interaction and optical properties from a first-principles T-matrix approach | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
PL Peak	Bd₁	1.53eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—
PL Peak	Bd₁	1.5eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
PL Peak	Bd₁	1.53eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—
PL Peak	Bd₁	1.5eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
PL Peak	Bd₁	1.53eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—
PL Peak	Bd₁	1.5eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—

Properties

Type	Label	Value	Material	Sample	Condition	Source
PL Peak	Bd₁	1.53eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—
PL Peak	Bd₁	1.5eV	MoS₂ with S vacancy	Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9		—

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Exciton-defect interaction and optical properties from a first-principles T-matrix approach

Samples

Pristine monolayer MoS₂ primitive-cell reference used for exciton and optical-property calculations.

Monolayer MoS₂ containing a single sulfur vacancy in a 9 x 9 x 1 supercell, used to extract the defect potential and defect-induced exciton scattering.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations