967 citations · 1.5k across the 5 of their papers we have counts for
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Hybrid Structures and Strain-Tunable Electronic Properties of Carbon Nanothreads
Weikang Wu, Bo Tai, Shan Guan +2
The newly synthesized ultrathin carbon nanothreads have drawn great attention from the carbon community. Here, based on first-principles calculations, we investigate the electronic…
Charge Transfer and Functionalization of Monolayer InSe by Physisorption of Small Molecules for Gas Sensing
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
First-principles calculations are performed to investigate the effects of the adsorption of gas molecules (CO, NO, NO2, H2S, N2, H2O, O2, NH3 and H2) on the electronic properties o…
The Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional…
Energetics, Charge Transfer and Magnetism of Small Molecules Physisorbed on Phosphorene
Yongqing Cai, Qingqing Ke, Gang Zhang +1
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their…
Polarity Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
Using first-principles calculations and deformation potential theory, we investigate the intrinsic carrier mobility (μ) of monolayer MoS2 sheet and nanoribbons. In contrast to the…