Research paperComputational DFTComputed RamanComputed PhononTheoreticalExcitonic effects on infrared vibrational and Raman spectroscopy from first principlesYang-Hao Chan, Zhenglu Li, Steven G. Louie2024·10.1103/mh4x-7qyr·arXiv:2412.16439AbstractWe develop a first-principles approach to compute infrared (IR) vibrational absorption and Raman scattering spectra with excitonic effects included. The method is based on a perturbative expansion of electron-phonon and electron-light couplings in the time-dependent adiabatic GW (TD-aGW) theory. Excitonic effects are included by replacing free electron-hole propagators with interacting counterparts from GW-Bethe-Salpeter equation calculations. The approach is applied to monolayer MoS2, WS2, and WSe2, showing significant excitonic enhancement in IR and resonance Raman scattering and enabling analysis of exciton-phonon coupling strengths and exciton energy landscapes.Read more
Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTComputed RamanComputed PhononTheoreticalExcitonic effects on infrared vibrational and Raman spectroscopy from first principlesYang-Hao Chan, Zhenglu Li, Steven G. Louie2024·10.1103/mh4x-7qyr·arXiv:2412.16439AbstractWe develop a first-principles approach to compute infrared (IR) vibrational absorption and Raman scattering spectra with excitonic effects included. The method is based on a perturbative expansion of electron-phonon and electron-light couplings in the time-dependent adiabatic GW (TD-aGW) theory. Excitonic effects are included by replacing free electron-hole propagators with interacting counterparts from GW-Bethe-Salpeter equation calculations. The approach is applied to monolayer MoS2, WS2, and WSe2, showing significant excitonic enhancement in IR and resonance Raman scattering and enabling analysis of exciton-phonon coupling strengths and exciton energy landscapes.Read more
Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTComputed RamanComputed PhononTheoreticalExcitonic effects on infrared vibrational and Raman spectroscopy from first principlesYang-Hao Chan, Zhenglu Li, Steven G. Louie2024·10.1103/mh4x-7qyr·arXiv:2412.16439AbstractWe develop a first-principles approach to compute infrared (IR) vibrational absorption and Raman scattering spectra with excitonic effects included. The method is based on a perturbative expansion of electron-phonon and electron-light couplings in the time-dependent adiabatic GW (TD-aGW) theory. Excitonic effects are included by replacing free electron-hole propagators with interacting counterparts from GW-Bethe-Salpeter equation calculations. The approach is applied to monolayer MoS2, WS2, and WSe2, showing significant excitonic enhancement in IR and resonance Raman scattering and enabling analysis of exciton-phonon coupling strengths and exciton energy landscapes.Read more
Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTComputed RamanComputed PhononTheoreticalExcitonic effects on infrared vibrational and Raman spectroscopy from first principlesYang-Hao Chan, Zhenglu Li, Steven G. Louie2024·10.1103/mh4x-7qyr·arXiv:2412.16439AbstractWe develop a first-principles approach to compute infrared (IR) vibrational absorption and Raman scattering spectra with excitonic effects included. The method is based on a perturbative expansion of electron-phonon and electron-light couplings in the time-dependent adiabatic GW (TD-aGW) theory. Excitonic effects are included by replacing free electron-hole propagators with interacting counterparts from GW-Bethe-Salpeter equation calculations. The approach is applied to monolayer MoS2, WS2, and WSe2, showing significant excitonic enhancement in IR and resonance Raman scattering and enabling analysis of exciton-phonon coupling strengths and exciton energy landscapes.Read more
Monolayer MoS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 figuresSimulated Supercell DftMoS₂Studied MaterialExpand
Monolayer WS₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWS₂Studied MaterialExpand
Monolayer WSe₂ system used for first-principles excitonic IR and Raman calculations.1 characterization2 properties2 figuresSimulated Supercell DftWSe₂Studied MaterialExpand