375 citations · 576 across the 9 of their papers we have counts for
9 papers
Trillion-atom molecular dynamics simulations with ab initio accuracy
Pengfei Suo, Wudi Cao, Xingxing Wu +14
Material properties are fundamentally dictated by multiscale phenomena, which often reach mesoscale in size. The μm mesoscale is also the size which can be observed directly under…
Coherent Dynamics of Charge Carriers in γ-InSe Revealed by Ultrafast Spectroscopy
Jianwei Shen, Jiayu Liang, Qixu Zhao +8
For highly efficient ultrathin solar cells, layered indium selenide (InSe), a van der Waals solid, has shown a great promise. In this paper, we study the coherent dynamics of charg…
Towards Chirality Control of Graphene Nanoribbons Embedded in Hexagonal Boron Nitride
Hui Shan Wang, Lingxiu Chen, Kenan Elibol +16
The integrated inplane growth of two dimensional materials with similar lattices, but distinct electrical properties, could provide a promising route to achieve integrated circuitr…
Tuning the electronic properties of hydrogen passivated C3N nanoribbons through van der Waals stacking
Jia Liu, Xian Liao, Jiayu Liang +2
The two-dimensional (2D) C3N has emerged as a material with promising applications in high performance device owing to its intrinsic bandgap and tunable electronic properties. Alth…
Optimizing the value for DFT+U calculation of paramagnetic solid-state NMR shifts by double Fermi-contact-shift verification
Y. Liu, L. Zeng, C. Xu +4
The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the…
Doping Effects on the Performance of Paired Metal Catalysts for the Hydrogen Evolution Reaction
Michelle A. Hunter, Julia M. T. A. Fischer, Marlies Hankel +2
Metal heteroatoms dispersed in nitrogen-doped graphene display promising catalytic activity for fuel cell reactions such as the hydrogen evolution reaction (HER). Here we explore t…
Earth-abundant and Non-toxic SiX (X=S, Se) Monolayers as Highly Efficient Thermoelectric Materials
Ji-Hui Yang, Qinghong Yuan, Huixiong Deng +2
Current thermoelectric (TE) materials often have low performance or contain less abundant and/or toxic elements, thus limiting their large-scale applications. Therefore, new TE mat…
Production of Spin-Semiconducting Zigzag Graphene Nanoribbons by Constructing Asymmetric Notch on Graphene Edges
Guang-Yao Song, Qing-Hong Yuan, Wen-Xin Hu +1
The electronic and magnetic properties of zigzag graphene nanoribbons with asymmetric notches along their edges are investigated by first principle density functional theory calcul…
Synthesis of large single-crystal hexagonal boron nitride grains on Cu-Ni alloy
Guangyuan Lu, Tianru Wu, Qinghong Yuan +5
Hexagonal boron nitride (h-BN) has attracted significant attention due to its superior properties as well as its potential as an ideal dielectric layer for graphene-based devices.…