Research paperComputational DFTTheoreticalComputational MultiscaleTwist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitrideLinghan Zhu, Yizhou Wang, Li Yang2025·10.1021/acsaom.3c00389·arXiv:2312.05135AbstractRealizing direct-bandgap quantum dots working within the deep-ultraviolet frequency is highly desired for electro-optical and biomedical applications while remaining challenging. In this work, we combine first-principles many-body perturbation theory and effective Hamiltonian approximation to propose arrays of deep-ultraviolet excitonic quantum dots in twisted bilayer hexagonal boron nitride. The effective quantum confinement of excitons can reach ~400 meV within small twisting angles. Enhanced electron-hole attraction drives excitons via an exciton funnel effect toward the direct-bandgap regime, suggesting improved luminescence performance and coherent arrays of deep-ultraviolet quantum dots.Read more
AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations3 properties2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.2 characterizations6 properties3 figuresSimulatedBNStudied MaterialExpand
Research paperComputational DFTTheoreticalComputational MultiscaleTwist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitrideLinghan Zhu, Yizhou Wang, Li Yang2025·10.1021/acsaom.3c00389·arXiv:2312.05135AbstractRealizing direct-bandgap quantum dots working within the deep-ultraviolet frequency is highly desired for electro-optical and biomedical applications while remaining challenging. In this work, we combine first-principles many-body perturbation theory and effective Hamiltonian approximation to propose arrays of deep-ultraviolet excitonic quantum dots in twisted bilayer hexagonal boron nitride. The effective quantum confinement of excitons can reach ~400 meV within small twisting angles. Enhanced electron-hole attraction drives excitons via an exciton funnel effect toward the direct-bandgap regime, suggesting improved luminescence performance and coherent arrays of deep-ultraviolet quantum dots.Read more
AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations3 properties2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.2 characterizations6 properties3 figuresSimulatedBNStudied MaterialExpand
Research paperComputational DFTTheoreticalComputational MultiscaleTwist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitrideLinghan Zhu, Yizhou Wang, Li Yang2025·10.1021/acsaom.3c00389·arXiv:2312.05135AbstractRealizing direct-bandgap quantum dots working within the deep-ultraviolet frequency is highly desired for electro-optical and biomedical applications while remaining challenging. In this work, we combine first-principles many-body perturbation theory and effective Hamiltonian approximation to propose arrays of deep-ultraviolet excitonic quantum dots in twisted bilayer hexagonal boron nitride. The effective quantum confinement of excitons can reach ~400 meV within small twisting angles. Enhanced electron-hole attraction drives excitons via an exciton funnel effect toward the direct-bandgap regime, suggesting improved luminescence performance and coherent arrays of deep-ultraviolet quantum dots.Read more
AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations3 properties2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.2 characterizations6 properties3 figuresSimulatedBNStudied MaterialExpand
Research paperComputational DFTTheoreticalComputational MultiscaleTwist driven deep-ultraviolet-wavelength exciton funnel effect in bilayer boron nitrideLinghan Zhu, Yizhou Wang, Li Yang2025·10.1021/acsaom.3c00389·arXiv:2312.05135AbstractRealizing direct-bandgap quantum dots working within the deep-ultraviolet frequency is highly desired for electro-optical and biomedical applications while remaining challenging. In this work, we combine first-principles many-body perturbation theory and effective Hamiltonian approximation to propose arrays of deep-ultraviolet excitonic quantum dots in twisted bilayer hexagonal boron nitride. The effective quantum confinement of excitons can reach ~400 meV within small twisting angles. Enhanced electron-hole attraction drives excitons via an exciton funnel effect toward the direct-bandgap regime, suggesting improved luminescence performance and coherent arrays of deep-ultraviolet quantum dots.Read more
AA' stacked bilayer h-BN used for DFT and GW band-structure calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₁ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations3 properties2 figuresSimulated Supercell DftBNStudied MaterialExpand
AB₂ stacked bilayer h-BN used for DFT, GW, and BSE calculations.2 characterizations1 property2 figuresSimulated Supercell DftBNStudied MaterialExpand
Twisted AA' bilayer h-BN moiré superlattice used for effective-Hamiltonian bandgap interpolation and lattice-reconstruction MD at small twist angles.2 characterizations6 properties3 figuresSimulatedBNStudied MaterialExpand
