Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Yang-Hao Chan; Zhenglu Li; Steven G. Louie

doi:10.1103/mh4x-7qyr

Paper details

Research paper

Computational DFTComputed RamanComputed PhononTheoretical

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Yang-Hao Chan, Zhenglu Li, Steven G. Louie

2024·10.1103/mh4x-7qyr·arXiv:2412.16439

Samples

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

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

1 characterization2 figures

Simulated Supercell DftMoS₂Studied Material

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

1 characterization2 properties2 figures

Simulated Supercell DftWS₂Studied Material

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

1 characterization2 properties2 figures

Simulated Supercell DftWSe₂Studied Material

Materials

MoS₂

Studied Material

studied material

WS₂

Studied Material

studied material

WSe₂

Why these are connected

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

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles | Matter42 Literature

Properties

Type	Label	Value	Material	Sample	Condition	Source
Phonon Mode Frequency	E' mode phonon	44.2meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	51.8meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	E' mode phonon	29.9meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	29.8meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Pl Peak Fwhm	PL peak	75meV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Phonon Mode Frequency	E' mode phonon	44.2meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	51.8meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	E' mode phonon	29.9meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	29.8meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Pl Peak Fwhm	PL peak	75meV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Phonon Mode Frequency	E' mode phonon	44.2meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	51.8meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	E' mode phonon	29.9meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	29.8meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Pl Peak Fwhm	PL peak	75meV	—	—	—	—

Properties

Type	Label	Value	Material	Sample	Condition	Source
Phonon Mode Frequency	E' mode phonon	44.2meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	51.8meV	WS₂	Monolayer WS₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	E' mode phonon	29.9meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Phonon Mode Frequency	A1' mode phonon	29.8meV	WSe₂	Monolayer WSe₂ system used for first-principles excitonic IR		—
Pl Peak Fwhm	PL peak	75meV	—	—	—	—

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Excitonic effects on infrared vibrational and Raman spectroscopy from first principles

Samples

Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.

Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.

Materials

Why these are connected

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations

Characterization

Properties

Simulations