321 citations · 980 across the 13 of their papers we have counts for
13 papers
Water induced bandgap engineering in nanoribbons of hexagonal boron nitride
Chen Chen, Yang Hang, Hui Shan Wang +13
Different from hexagonal boron nitride (hBN) sheets, the bandgap of hBN nanoribbons (BNNRs) can be changed by spatial/electrostatic confinement. It has been predicted that a transv…
A general-purpose neural network potential for Ti-Al-Nb alloys towards large-scale molecular dynamics with ab initio accuracy
Zhiqiang Zhao, Wanlin Guo, Zhuhua Zhang
High Nb-containing TiAl alloys exhibit exceptional high-temperature strength and room-temperature ductility, making them widely used in hot-section components of automotive and aer…
General-purpose machine-learned potential for 16 elemental metals and their alloys
Keke Song, Rui Zhao, Jiahui Liu +25
Machine-learned potentials (MLPs) have exhibited remarkable accuracy, yet the lack of general-purpose MLPs for a broad spectrum of elements and their alloys limits their applicabil…
Symmetry breaking and anomalous conductivity in a double moiré superlattice
Yuhao Li, Minmin Xue, Hua Fan +13
A double moiré superlattice can be realized by stacking three layers of atomically thin two-dimensional materials with designer interlayer twisting or lattice mismatches. In this n…
Unraveling Ultrafast Photoionization in Hexagonal Boron Nitride
Lianjie Xue, Song Liu, Yang Hang +17
The non-linear response of dielectrics to intense, ultrashort electric fields has been a sustained topic of interest for decades with one of its most important applications being f…
Defining shapes of 2D-crystals with undefinable edge-energies
Luqing Wang, Sharmila N. Shirodkar, Zhuhua Zhang +1
The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical import. It is also a visible macro-manifestation of the underlying atomic-scale f…
One Dimensional Nearly Free Electron States in Borophene
Longjuan Kong, Liren Liu, Lan Chen +5
Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by inte…
Elasticity, Flexibility and Ideal Strength of Borophenes
Zhuhua Zhang, Yang Yang, Evgeni S. Penev +1
We study the mechanical properties of two-dimensional (2D) boron, borophenes, by first-principles calculations. The recently synthesized borophene with 1/6 concentration of hollow…
Controlled Synthesis of Organic/Inorganic van der Waals Solid for Tunable Light-matter Interactions
Lin Niu, Xinfeng Liu, Chunxiao Cong +22
Van der Waals (vdW) solids, as a new type of artificial materials that consist of alternating layers bonded by weak interactions, have shed light on fascinating optoelectronic devi…
Intrinsic Magnetism of Grain Boundaries in Two-dimensional Metal Dichalcogenides
Zhuhua Zhang, Xiaolong Zou, Vincent H. Crespi +1
Grain boundaries (GBs) are structural imperfections that typically degrade the performance of materials. Here we show that dislocations and GBs in two-dimensional (2D) metal dichal…
Energy-gap modulation of boron nitride nanoribbons by transverse electric fields: First-principles calculations
Zhuhua Zhang, Wanlin Guo
Systematic ab initio calculations show that the energy gap of boron nitride (BN) nanoribbons (BNNRs) with zigzag or armchair edges can be significantly reduced by a transverse elec…
Stability and electronic properties of small BN nanotubes
Zhuhua Zhang, Wanlin Guo, Yitao Dai
We report the stability and electronic structures of the boron nitride nanotubes (BNNTs) with diameters below 4 A by semi-empirical quantum mechanical molecular dynamics simulation…
Electronic Properties of Graphene Nanoribbon on Si(001) Substrate
Zhuhua Zhang, Wanlin Guo
We show by first-principles calculations that the electronic properties of zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and ad…