Related papers: Stacking and band structure of van der Waals bonde…
Research on two-dimensional van der Waals materials has demonstrated that the layer degree of freedom can significantly alter the physical properties of materials due to the substantial modification of bulk bands. Inspired by this concept,…
We have used ab initio density functional theory, incorporating van der Waals corrections, to study twisted bilayer graphene (TBLG) where Stone-Wales defects or monovacancies are introduced in one of the layers. We compare these results to…
We investigate the electronic structure of alternating-twist triple Bernal-stacked bilayer graphene (t3BG) as a function of interlayer coupling $\omega$, twist angle $\theta$, interlayer potential difference $\Delta$, and top-bottom…
Bilayer borophene has recently attracted much interest due to its outstanding mechanical and electronic properties. The interlayer interactions of these bilayers are reported differently in theoretical and experimental studies. Herein, we…
Stacking of two-dimensional (2D) materials has emerged as a facile strategy for realising exotic quantum states of matter and engineering electronic properties. Yet, developments beyond the proof-of-principle level are impeded by the vast…
We present electronic structure calculations of twisted double bilayer graphene (TDBG): A tetralayer graphene structure composed of two AB-stacked graphene bilayers with a relative rotation angle between them. Using first-principles…
Controlling the bandstructure of Dirac materials is of wide interest in current research but has remained an outstanding challenge for systems such as monolayer graphene. In contrast, Bernal bilayer graphene (BLG) offers a highly flexible…
Van der Waals (vdW) heterostructures ---formed by stacking or growing two-dimensional (2D) crystals on top of each other--- have emerged as a new promising route to tailor and engineer the properties of 2D materials. Twisted bilayer…
We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB…
We compare the classification of the electron bands in graphene, obtained by group theory algebra in the framework of tight-binding model (TBM), with that calculated in the density-functional theory (DFT) framework. Identification in the…
Here we present a theoretical analysis (applicable to all twist angles of TBG) of band dispersion and density of states in TBG relating evolution of flat band and Van-Hove singularities with evolution of interlayer coupling in TBG. A simple…
The stacking faults (deviates from Bernal) will break the translational symmetry of multilayer graphenes and modify their electronic and optical behaviors to the extent depending on the interlayer coupling strength. This paper addresses the…
Although the precise microscopic knowledge of van der Waals interactions is crucial for understanding bonding in weakly bonded layered compounds, very little quantitative information on the strength of interlayer interaction in these…
Van der Waals (vdW) heterostructures consisting of Bernal bilayer graphene (BLG) and hexagonal boron nitride (hBN) are investigated. By performing first-principles calculations we capture the essential BLG band structure features for…
Here we a present a density functional theory study of pentacene ultra-thin films on flat [(111)] and vicinal [(455)] Au surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and…
Control of the interlayer twist angle in two-dimensional (2D) van der Waals (vdW) heterostructures enables one to engineer a quasiperiodic moir\'e superlattice of tunable length scale. In twisted bilayer graphene (TBG), the simple moir\'e…
Using first-principles calculations, we study the structural and electronic properties of the bilayer SnS/graphene, bilayer SnS/bilayer graphene (AA-stacked), bilayer SnS/bilayer graphene (AB-stacked) and monolayer SnS/graphene/monolayer…
Twisted van der Waals (vdW) heterostructures have recently emerged as an attractive platform to study tunable correlated electron systems. However, the quantum mechanical nature of vdW heterostructures makes their theoretical and…
Twisted double bilayer graphene has recently emerged as an interesting moir\'e material that exhibits strong correlation phenomena that are tunable by an applied electric field. Here we study the atomic and electronic properties of three…
Moir\'e systems featuring flat electronic bands exhibit a vast landscape of emergent exotic quantum states, making them one of the resourceful platforms in condensed matter physics in recent times. Tuning these systems via twist angle and…