相关论文: Interface Structure and Electronic Properties in C…
Nitrogen vacancy (NV-) color centers in diamond are a prime candidate for use in quantum information devices, owing to their spin-1 ground state, straightforward optical initialization and readout, and long intrinsic coherence times in a…
Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such mixed…
The recent observed anomalous Hall effect in magic angle twisted bilayer graphene (TBG) aligned to hexagonal boron nitride (hBN) and unconventional ferroelectricity in Bernal bilayer graphene sandwiched by hBN present a new platform to tune…
The natural and true band profiles at heterojunctions formed by hexagonal Si$_x$Ge$_{1-x}$ alloys are investigated by a variety of methods: density functional theory for atomic geometries, approximate quasiparticle treatments for electronic…
Oxide heterointerfaces constitute a rich platform for realizing novel functionalities in condensed matter. A key aspect is the strong link between structural and electronic properties, which can be modified by interfacing materials with…
Bismuth oxyselenide (Bi$_2$O$_2$Se), a novel quasi-2D charge-carrying semiconductor, is hailed as one of the best emerging platforms for the next generation semiconductor devices. Recent efforts on developing diverse Bi$_2$O$_2$Se…
Interfacial interactions in two parallel-stacked hexagonal boron-nitride (hBN) layers facilitate sliding ferroelectricity, enabling novel device functionalities. Additionally, when Bernal or twisted bilayer graphene is aligned with an hBN…
We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
Bandgap engineering by substituting C with B and N atoms in graphene has been shown to be a promising way to improve semiconducting properties of graphene. Such hybridized monolayers consisting of hexagonal BN phases in graphene (h-BNC)…
The mechanism determining the band alignment of the amorphous/crystalline Si heterostructures is addressed with direct atomistic simulations of the interface performed using a hierarchical combination of various computational schemes…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…
The cubic $Ia\bar{3}$ (BC8) and tetragonal $P4_32_12$ (ST12) high pressure modifications of Si and Ge are attractive candidates for applications in optoelectronic, thermoelectric or plasmonic devices. Si$_x$Ge$_{1-x}$ alloys in BC8/ST12…
First-principles density functional calculations are performed in C-BN heterojunctions. It is shown that the magnetism of the edge states in zigzag shaped graphene strips and polarity effects in BN strips team up to give a spin asymmetric…
The newly synthesized ultrathin carbon nanothreads have drawn great attention from the carbon community. Here, based on first-principles calculations, we investigate the electronic properties of carbon nanothreads under the influence of two…
Diamond is a promising material for high-power electronic applications in both the dc and rf domains. However, the predicted advantages are yet to be realized for a number of technical challenges. In particular, n-type devices have not been…
Heterostructures of topological insulator Bi$_2$Se$_3$ on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and…
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…
Shallow nitrogen-vacancy (NV-) centers in diamond are among the most promising quantum sensors, offering high sensitivity and nanoscale spatial resolution. These systems are, however, prone to decoherence due to coupling with surface…