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Switching and Rectification of a Single Light-sensitive Diarylethene Molecule Sandwiched between Graphene Nanoribbons
Yongqing Cai, Aihua Zhang, Yuan Ping Feng +1
The 'open' and 'closed' isomers of the diarylethene molecule that can be converted between each other upon photo-excitation are found to have drastically different current-voltage…
Dielectric properties and lattice dynamics of alpha-PbO2-type TiO2: The role of soft phonon modes in pressure-induced phase transition to baddeleyite-type TiO2
Yongqing Cai, Chun Zhang, Yuan Ping Feng
Dielectric tensor and lattice dynamics of alpha-PbO2-type TiO2 have been investigated using the density functional perturbation theory, with a focus on responses of the vibrational…
Adsorbate and defect effects on electronic and transport properties of gold nanotubes
Yongqing Cai, Miao Zhou, Minggang Zeng +2
First-principles calculations have been performed to study the effects of adsorbates (CO molecules and O atoms) and defects on electronic structures and transport properties of Au…
First-principles study of vibrational and dielectric properties of β-Si3N4
Yongqing Cai, Qingfeng Zeng, Litong Zhang +2
First-principles calculations have been conducted to study the structural, vibrational and dielectric properties of β-Si3N4. Calculations of the zone-center optical-mode frequencie…