Research paperComputational DFTTheoreticalDark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theoryJia Shi, Volodymyr Turkowski, Duy Le, Talat S. Rahman2023·10.1103/PhysRevB.107.155431·arXiv:2302.08375AbstractWe present a formalism based on time-dependent density-functional theory (TDDFT) to describe characteristics of intra- and inter-valley excitons in monolayer WSe2. Using an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between intra- and inter-valley dark excitons to the exchange part of the exchange-correlation energies. We calculate transition contribution maps, show hybridized excitations around the valleys, and analyze phonon contributions to the band gap and excited-state linewidths as a function of temperature.Read more
Monolayer WSe₂ system studied with TDDFT/DFPT and related excited-state calculations.5 propertiesSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTTheoreticalDark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theoryJia Shi, Volodymyr Turkowski, Duy Le, Talat S. Rahman2023·10.1103/PhysRevB.107.155431·arXiv:2302.08375AbstractWe present a formalism based on time-dependent density-functional theory (TDDFT) to describe characteristics of intra- and inter-valley excitons in monolayer WSe2. Using an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between intra- and inter-valley dark excitons to the exchange part of the exchange-correlation energies. We calculate transition contribution maps, show hybridized excitations around the valleys, and analyze phonon contributions to the band gap and excited-state linewidths as a function of temperature.Read more
Monolayer WSe₂ system studied with TDDFT/DFPT and related excited-state calculations.5 propertiesSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTTheoreticalDark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theoryJia Shi, Volodymyr Turkowski, Duy Le, Talat S. Rahman2023·10.1103/PhysRevB.107.155431·arXiv:2302.08375AbstractWe present a formalism based on time-dependent density-functional theory (TDDFT) to describe characteristics of intra- and inter-valley excitons in monolayer WSe2. Using an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between intra- and inter-valley dark excitons to the exchange part of the exchange-correlation energies. We calculate transition contribution maps, show hybridized excitations around the valleys, and analyze phonon contributions to the band gap and excited-state linewidths as a function of temperature.Read more
Monolayer WSe₂ system studied with TDDFT/DFPT and related excited-state calculations.5 propertiesSimulated Supercell DftWSe₂Studied MaterialExpand
Research paperComputational DFTTheoreticalDark exciton energy splitting in monolayer WSe2: insights from time-dependent density-functional theoryJia Shi, Volodymyr Turkowski, Duy Le, Talat S. Rahman2023·10.1103/PhysRevB.107.155431·arXiv:2302.08375AbstractWe present a formalism based on time-dependent density-functional theory (TDDFT) to describe characteristics of intra- and inter-valley excitons in monolayer WSe2. Using an appropriate exchange-correlation kernel (nanoquanta), we trace the energy difference between intra- and inter-valley dark excitons to the exchange part of the exchange-correlation energies. We calculate transition contribution maps, show hybridized excitations around the valleys, and analyze phonon contributions to the band gap and excited-state linewidths as a function of temperature.Read more
Monolayer WSe₂ system studied with TDDFT/DFPT and related excited-state calculations.5 propertiesSimulated Supercell DftWSe₂Studied MaterialExpand