310 citations · 1k across the 30 of their papers we have counts for
30 papers
First-principles predictions of the diversity in atomic structures and electronic properties of the reconstructed Si(111)-7x7 surface
Yuke Song, ShiFang Li, PeiZe Lin +4
The 7x7 reconstruction of Si(111) surface is widely understood by the dimer-adatom-stacking-fault model (DAS), but the predicted metallicity of DAS contradicts experimental signs o…
Natural and Intrinsic Vacancies in two-dimensional g-CN for Trapping Isolated B and C Atoms as Color Centers
Manqi You, Chaoyu He, Gencai Guo +1
Color centers are vital for quantum information processing, but traditional ones often suffer from instability, difficulty in realization, and precise control of locations. In cont…
Isolated zero-energy flat-bands and intrinsic magnetism in carbon monolayers
Chaoyu He, Shifang Li, Yuwen Zhang +3
Flat-band in twisted graphene bilayer has garnered widespread attention, and whether flat-bands can be realized in carbon monolayer is an interesting topic worth exploring in conde…
Switchable Ferroelectricity in Subnano Silicon Thin Films
Hongyu Yu, Shihan deng, Muting Xie +5
Recent advancements underscore the critical need to develop ferroelectric materials compatible with silicon. We systematically explore possible ferroelectric silicon quantum films…
Vertical Ferroelectricity in Van der Waals Materials: Models and Devices
Yuwen Zhang, Chunfeng Cui, Chaoyu He +4
Ferroelectricity has a wide range of applications in functional electronics and is extremely important for the development of next-generation information storage technology, but it…
Flat-band based ferromagnetic semiconducting state in the graphitic CN monolayer
Chaoyu He, Yujie Liao, Tao Ouyang +3
A new set of lattice-models based on the hexagonal super-cells of the well-known honeycomb lattice with single-hole defect (HL-D-1/2N) are proposed to real…
Five-fold Symmetry in Au-Si Metallic Glass
Chang-Chun He, Shao-Gang Xu, Shao-Bin Qiu +4
The first metallic glass of Au-Si alloy has been discovered for over half a century, but its atomic structure is still puzzling. Herein, Au 8 Si dodecahedrons with local five-fold…
I4/mcm-Si: An Ideal Topological Nodal-Line Semimetal
Laiyuan Su, Shifang Li, Jin Li +6
Topological semimetals (TSMs) have attracted numerous attention due to their exotic physical properties and great application potentials. Silicon-based TMSs are of particularly imp…
Ground state configuration of hydrogenated Biphenylene sheet: structure, stabilities, electronic and mechanical properties from first-principles calculations
YuJie Liao, XiZhi Shi, Tao Ouyang +5
Based on first-principles calculations, the ground state configuration (Cmma-CH) of hydrogenated Biphenylene sheet (Science, 372, 852, 2021) is carefully identified from hundreds o…
New structure canditates for the experimentally synthesized heptazine-based and triazine-based two dimensional graphitic carbon nitride
Luneng zhao, Xizhi Shi, Jin Li +5
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-CN) are the flat P-6m2 configurations. Howev…
Theoretical prediction of a low-energy Stone-Wales graphene with intrinsic type-III Dirac-cone
Zhenghao Gong, XiZhi Shi, Jin Li +6
Based on first-principles method we predict a new low-energy Stone-Wales graphene SW40, which has an orthorhombic lattice with Pbam symmetry and 40 carbon atoms in its crystalline…
Stone-Wales graphene: A Two Dimensional Carbon Semi-Metal with Magic Stability
HengChuang Yin, Xizhi Shi, Chaoyu He +7
A two-dimensional carbon allotrope, Stone-Wales graphene, is identified in stochastic group and graph constrained searches and systematically investigated by first-principles calcu…
Complex low energy tetrahedral polymorphs of group IV elements from first-principles
Chaoyu He, Xizhi Shi, S. J. Clark +6
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structu…
New allotropes of phosphorene with remarkable stability and intrinsic piezoelectricity
Zhenqing Li, Chaoyu He, Tao Ouyang +4
In this letter, we show that a new class of two-dimensional phosphorus allotropes can be constructed via assembling the previously proposed ultrathin metastable phosphorus nanotube…
New Boys and Girls in Phosphorene Family from Gene Recombination: Different from Parents, Excellent than Parents
Chaoyu He, Chunxiao Zhang, Tao Ouyang +2
Based on the crystal structures of the previously proposed low energy phosphorene allotropes η-P and θ-P (Nano. Lett. 2015, 15, 3557), we propose five new structural stable phospho…
Two-Dimensional PN Monolayer Sheets with Fantastic Structures and Properties
ShuangYing Ma, Chaoyu He, L. Z. Sun +3
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as -, -, and -PN, respectively) with fantastic structures and properties are predicted based on first…
Direct and quasi-direct band gap silicon allotropes with remarkable stability
Chaoyu He, Jin Li, xiangyang Peng +3
In our present work, five previously proposed sp carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated…
Nano-Stitching of Graphene Bilayers: A First-Principles Study
Chaoyu He, JinLi, Jianxin Zhong
A nano-stitching method is proposed and investigated to modify graphene bilayers. Based this method, four types of low energy carbon allotropes, "wormhole graphene" allotropoes, ar…
Simple Cubic Carbon Phase C21-sc: A Promising Superhard Carbon Conductor
Chaoyu He, Lijun Meng, Chao Tang +1
Traditionally, all superhard carbon phases including diamond are electric insulators and all conductive carbon phases including graphite are mechanically soft. Based on first-princ…
Two dimensional topological insulators with tunable band gaps: HgTe and HgSe monolayers
Jin Li, Chaoyu He, Lijun Meng +7
Employing ab initio electronic calculations, we propose a new type of two-dimensional (2D) topological insulator (TI), monolayer (ML) low buckled (LB) mercury telluride (HgTe) and…
Pseudo-crystals of the group 14 elements with both 5-fold central rotation symmetry and divisional translation symmetry
Chaoyu He, Jianxin Zhong
Crystals are the materials which can be described by uniform periodic lattices. Traditionally, only the 1-, 2-, 3-, 4- and 6-fold rotation symmetries are allowed in crystals becaus…
Novel Two-dimensional SiC2 Sheet with Full Pentagon Network
J. Liu, C. Y. He, N. Jiao +4
We propose a promising two-dimensional nano-sheet of SiC2 (SiC2-pentagon) consisting of tetrahedral silicon atoms and triple-linked carbon atoms in a fully-pentagon network. The Si…
Systematic enumeration of crystalline networks with only sp2 configuration in cubic lattices
Chaoyu He, L. Z. Sun, C. X. Zhang +1
Systematic enumeration of crystalline networks with some special topological characters is of considerable interest in both mathematics and crystallography. Based on the restrictio…
Structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron
Chaoyu He, Jianxin Zhong
The structures, stability, mechanical and electronic properties of a-boron and its twined brother a*-boron have been studied by first-principles calculations. Both a-boron and a*-b…