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The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus
Luke Shulenburger, Andrew D. Baczewski, Zhen Zhu +2
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is i…
Structural Transition in Layered AsP Compounds: A Computational Study
Zhen Zhu, Jie Guan, David Tomanek
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We us…
Designing isoelectronic counterparts to layered group V semiconductors
Zhen Zhu, Jie Guan, Dan Liu +1
In analogy to III-V compounds, which have significantly broadened the scope of group IV semiconductors, we propose IV-VI compounds as isoelectronic counterparts to layered group V…
Relative Stability and Local Curvature Analysis in Carbon Nanotori
Chern Chuang, Jie Guan, David Witalka +3
We introduce a concise formalism to characterize nanometer-sized tori based on carbon nanotubes and to determine their stability by combining {\em ab initio} density functional cal…
Electronic Structure and Transport in Graphene/Haeckelite Hybrids: An {\em Ab Initio} Study
Zhen Zhu, Zacharias G. Fthenakis, David Tomanek
We combine {\em ab initio} density functional theory (DFT) structural studies with DFT-based nonequilibrium Green function calculations to investigate how the presence of non-hexag…