相关论文: Efficient approach for simulating distorted materi…

Two-dimensional multi-layer materials with an induced moir\'e pattern, either due to strain or relative twist between layers, provide a versatile platform for exploring strongly correlated and topological electronic phenomena. While these…

In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…

We study electronic transport in graphene nanoribbons with rough edges. We first consider a model of weak disorder that corresponds to an armchair ribbon whose width randomly changes by a single unit cell size. We find that in this case,…

Carbon nanoscroll is a unique topologically open configuration of graphene nanoribbon possessing outstanding properties and application perspectives due to its morphology. However molecular dynamics study of nanoscrolls with more than a few…

Graphene nanoribbons (GNRs) are a novel and intriguing class of materials in the field of nanoelectronics, since their properties, solely defined by their width and edge type, are controllable with high precision directly from synthesis.…

The formation of graphen-nanotube composites addresses a few basic problems. First, both partners are good donors and acceptors of electrons, which significantly complicates the intermolecular interaction between them leading to a two-well…

Nanowires have been considered for a number of applications in nanometrology. In such a context, we have explored the possibility of using ultrathin twisted nanowires as torsion nanobalances to probe forces and torques at molecular level…

Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating for electrons with the other. Such…

Graphene is a famous truly two-dimensional (2D) material, possessing a cone-like energy structure near the Fermi level and treated as a gapless semiconductor. Its unique properties trigger researchers to find applications of it. The gapless…

Twisted bilayer graphene displays many fascinating properties that can be tuned by varying the relative angle (also called twist angle) between its monolayers. As a remarkable feature, both the electronic flat bands and the corresponding…

Atomically thin layers of two-dimensional (2D) materials such as graphene, MoS2 and h-BN have immense potential as sensors and electronic devices thanks to their highly desirable electronic, mechanical, optical and heat transport…

Understanding mechanical properties of materials requires not only complete determination of the three-dimensional response at a local scale, but also knowledge of the mode or the mechanism by which deformation takes place. Probing…

Thin adhesive films can be removed from substrates, torn, and folded in distinct geometries under external driving forces. In two-dimensional materials, however, these processes can be self-driven as shown in previous studies on folded…

We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…

The interaction of electromagnetic waves with metallic nanostructures generates resonant oscillations of the conduction-band electrons at the metal surface. These resonances can lead to large enhancements of the incident field and to the…

Seven types of armchair graphyne nanoribbons are investigated with HSE06 functional. The quantum confinements in the graphyne nanoribbons open or increase the band gaps of the corresponding two-dimensional graphynes, which is crucial to…

We review the development of ultrafast electron nanocrystallography as a method for investigating structural dynamics for nanoscale materials and interfaces. Its sensitivity and resolution are demonstrated in the studies of surface melting…

Suspended graphene membrane presents a particular structure with fundamental interests and applications in nanomechanics, thermal transport and optoelectronics. Till now, the commonly used geometries are still quite simple and limited to…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

We present a systematic analysis of the effect of radial deformation on the atomic and electronic structure of zigzag and armchair single wall carbon nanotubes using the first principle plane wave method. The nanotubes were deformed by…