相关论文: Ab initio tight-binding Models for Mono- and Bilay…
The electrical evaluation of the crystallinity of hexagonal boron nitride (h-BN) is still limited to the measurement of dielectric breakdown strength, in spite of its importance as the substrate for 2-dimensional van der Waals…
When hexagonal boron nitride (hBN) and graphene are aligned at zero or small twist angle, a moir\'e structure is formed due to the small lattice constant mismatch between the two structures. In this work, we analyze magnetic ordering…
Graphene devices on standard SiO2 substrates are highly disordered, exhibiting characteristics far inferior to the expected intrinsic properties of graphene[1-12]. While suspending graphene above the substrate yields substantial improvement…
We analyze the electronic structure of twisted bilayer graphene (TBG) nanoribbons close to the magic angle. We describe a transition from an incomplete to a complete moir\'e structure. By considering zigzag and armchair edge terminations,…
A number of moir\'e graphene systems have nearly flat topological bands where electron motion is strongly correlated. Though microscopically these systems are only quasiperiodic, they can typically be treated as translation invariant to an…
Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides…
Accurate orthogonal tight-binding Hamiltonians are constructed for ferromagnetic SrRuO$_3$ and the layered perovskite superconductor, Sr$_2$RuO$_4$ by fitting to all-electron full-potential local density band structures obtained by the…
A universal set of third--nearest neighbour tight--binding (TB) parameters is presented for calculation of the quasiparticle (QP) dispersion of $N$ stacked $sp^2$ graphene layers ($N=1... \infty$) with $AB$ stacking sequence. The QP bands…
With its atomically thin structure and intrinsic ferroelectric properties, heterodeformed bilayer hexagonal boron nitride (hBN) has gained prominence in next-generation non-volatile memory applications. However, studies to date have focused…
Using full-potential density functional calculations within local density approximation (LDA), we predict that mechanically tunable band-gap and quasi-particle-effective-mass are realizable in graphene/hexagonal-BN hetero-bilayer (C/h-BN…
Atomically thin monolayers of graphene show excellent electronic properties which have led to a great deal of research on their use in nanoscale devices. However, heat management of such nanoscale devices is essential in order to improve…
The newly realized twisted graphene systems such as twisted bilayer graphene (TBG), twisted double bilayer graphene (TDBG), and twisted trilayer graphene (TTG) have attracted widespread theoretical attention. Therefore, a simple and…
Hexagonal boron nitride (h-BN) is an important insulating substrate for two-dimensional (2D) heterostructure devices and possesses high dielectric strength comparable to SiO2. Here, we report two clear differences in their physical…
A major hurdle in understanding the phase diagram of twisted bilayer graphene (TBLG) are the roles of lattice relaxation and electronic structure on isolated band flattening near magic twist angles. In this work, the authors develop an…
We discuss how to construct tight-binding models for ultra cold atoms in honeycomb potentials, by means of the maximally localized Wannier functions (MLWFs) for composite bands introduced by Marzari and Vanderbilt [1]. In particular, we…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The recently observed unconventional ferroelectricity in AB bilayer graphene sandwiched by hexagonal Boron Nitride (hBN) presents a new platform to manipulate correlated phases in multilayered van der Waals heterostructures. We present a…
Hexagonal boron nitride (h-BN) is a promising material for implementation in spintronics due to a large band gap, low spin-orbit coupling, and a small lattice mismatch to graphene and to close-packed surfaces of fcc-Ni(111) and…
Hexagonal boron nitride (hBN) is gaining interest as a wide bandgap van der Waals host of optically active spin defects for quantum technologies. Most studies of the spin-photon interface in hBN focus on the negatively charged boron vacancy…
Finding an effective and controllable way to create a sizable energy gap in graphene-based systems has been a challenging topic of intensive research. We propose that the hybrid of boron nitride and graphene (h-BNC) at low BN doping serves…