672 citations · 1.4k across the 17 of their papers we have counts for
12 papers · 1 filter
Noncollinear ferrielectricity and morphotropic phase boundary in GeS monolayer
Shi-Xin Song, Yang Zhang, Jie Guan +1
Two-dimensional polarity is intriguing but remains in the early stage. Here a structural evolution diagram is established for GeS monolayer, which leads a noncollinear ferrielectri…
Low-symmetry two-dimensional BNP and CSiS structures with high and anisotropic carrier mobilities
Shixin Song, Jie Guan, David Tománek
We study the stability and electronic structure of previously unexplored two-dimensional (2D) ternary compounds BNP and CSiS. Using density functional theory,…
Changing the Phosphorus Allotrope from a Square Columnar Structure to a Planar Zigzag Nanoribbon by Increasing the Diameter of Carbon Nanotube Nanoreactors
Jinying Zhang, Chengcheng Fu, Shixin Song +10
Elemental phosphorus nanostructures are notorious for a large number of allotropes, which limits their usefulness as semiconductors. To limit this structural diversity, we synthesi…
Oxidized silicon sulfide: stability and electronic properties of a novel two-dimensional material
Zhengnan Li, Shuai Dong, Jie Guan
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Bin…
Can CF(3)-functionalized La@C(60) be isolated experimentally and become superconducting?
Jie Guan, David Tomanek
Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by…
Strain-controlled fundamental gap and structure of bulk black phosphorus
Jie Guan, Wenshen Song, Li Yang +1
We study theoretically the structural and electronic response of layered bulk black phosphorus to in-layer strain. Ab initio density functional theory (DFT) calculations reveal tha…
Two-dimensional phosphorus carbide: Competition between sp2 and sp3 bonding
Jie Guan, Dan Liu, Zhen Zhu +1
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition…
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…
High stability of faceted nanotubes and fullerenes of multi-phase layered phosphorus: A computational study
Jie Guan, Zhen Zhu, David Tománek
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our…
Phase coexistence and metal-insulator transition in few-layer phosphorene: A computational study
Jie Guan, Zhen Zhu, David Tománek
Based on {\em ab initio} density functional calculations, we propose -P and -P as two additional stable structural phases of layered phosphorus besides the layered -P (bla…
Local curvature and stability of two-dimensional systems
Jie Guan, Zhongqi Jin, Zhen Zhu +3
We propose a fast method to determine the local curvature in two-dimensional (2D) systems with arbitrary shape. The curvature information, combined with elastic constants obtained…
Topologically protected conduction state at carbon foam surfaces:An ab-initio study
Zhen Zhu, Zacharias G. Fthenakis, Jie Guan +1
We report results of \textit{ab initio} electronic structure and quantum conductance calculations indicating the emergence of conduction at the surface of semiconducting carbon foa…