Tight-Binding for Graphene - 知乎 - 知乎专栏
根据公式 (8) 我们可以绘制其能带结构，我们首先来绘制 3D 示意图。 在此. 本文主要参考自 Franz Utermohlen [1] 的相关文档，内容包括 晶体结构信息 如何基于紧束缚模型得到石墨烯的能带结构 绘制石墨烯能带结构图 (2D and 3D-plot) Behavior near the Dirac points石墨烯结构图一中的格矢…
The unit cell of graphene’s lattice consists of two di erent types of sites, which we will call Asites and Bsites (see Fig. 1). Figure 1: Honeycomb lattice and its Brillouin zone. Left: lattice structure of graphene, made out of two interpenetrating triangular lattices a 1 and a 2 are the lattice unit vectors, and i, i= 1;2;3
紧束缚模型下石墨烯的哈密顿量及能带结构（graphene、Zig-zag graphene、Armchair graphene…
刚刚接触科研训练，老师让我计算了graphene的能带结构，上传我的推导笔记，记录一下。 本文计算了无限大单层石墨烯、锯齿状石墨烯、扶手椅石墨烯分别在NN近似与NNN近似下的哈密顿量及能带结构。
Modelling of graphene functionalization - RSC Publishing
2015年6月22日 · This periodic graphene model can be studied using numerous methods, most of which are based on density functional theory (DFT) and were developed by solid-state physicists to model the physical features of crystals.
Modelling of graphene functionalization - RSC Publishing
2015年8月19日 · This perspective briefly describes the available theoretical methods and models for simulating graphene functionalization based on quantum and classical mechanics.
Multiscale modelling of graphene sheet and its ... - ScienceDirect
2021年11月15日 · Our efficient and portable coarse-grained graphene model successfully reproduced the architectural parameters, elastic, fracture, and interlayer adhesion properties of graphene sheets compare with the reported experiment and theoretical results, which can serve as an effective strategy to research more hybrid composite systems.
2024年5月7日 · We compare three available models of graphene conductivity: a non-local Kubo model, a local model derived by Falkovsky, and finally a non-local Quantum Field Theory based (QFT-b) model. The first two models are extensively used in the nanophotonic community.
Unveiling a Tunable Moiré Bandgap in Bilayer Graphene/hBN …
1 天前 · A realistic atomic tight-binding model was used to study the electronic structure of bilayer graphene/hBN. In the atomistic tight-binding model, an empirical Slater Koster-type parameter t ( d ) was used to describe the hopping between the p z atomic orbitals at different sites [ 54 ]
GOPY: A tool for building 2D graphene-based computational models
2020年7月1日 · GOPY is a free and open-source Python tool specifically written to automate the generation of 2D graphene-based molecular models such as pristine graphene (PG) and several graphene derivatives i.e. graphene oxide (GO), reduced graphene oxide (rGO), aminated polyethylene glycol functionalised reduced graphene oxide (rGO-PEG-NH 2), and N-doped ...
Modeling and simulation of the mechanical properties of graphene …
Computational modeling and simulation is an important tool in the design process due to the low costs compared to the experimental means. This review aims to consolidate the findings of works of computational modeling and simulation of graphene, with focus on models at the continuum and molecular levels.