相关论文: Bistability between $\pi$-diradical open-shell and…
Ferroelectric HfO2 is a promising candidate for next-generation memory devices due to its CMOS compatibility and ability to retain polarization at nanometer scales. However, the polar orthorhombic phase (Pca2_1) responsible for…
Transmission profiles in bilayer graphene have been studied theoretically in presence of a pair of delta function magnetic barriers. Two types of asymmetric Fano resonances are discussed in connection to the electronic cloaking effect in…
Hybrid nanoparticles allow exploiting the interplay of confinement, proximity between different materials and interfacial effects. However, to harness their properties an in-depth understanding of their (meta)stability and interfacial…
Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…
Bilayer borophene, very recently synthesized on Ag and Cu, possesses extremely flat large surface and excellent conductivity. Besides, the van der Waals gap of bilayer borophene can be intercalated by metal atoms, thereby tailoring the…
By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, J. Phys. Chem. C, 2018, 122, 17526, it is shown that graphene is actually a coherent arrangement of…
Piezoelectric fluoropolymers convert mechanical energy to electricity and are ideal for sustainably providing power to electronic devices. To convert mechanical energy, a net polarization must be induced in the fluoropolymer, which is…
We perform infrared magneto-spectroscopy of Landau level (LL) transitions in dual-gated bilayer graphene. At $\nu=4$ when the zeroth LL (octet) is filled, two resonances are observed indicating the opening of a gap. At $\nu=0$ when the…
We theoretically study the electronic structure and spin properties of one-dimensional nanostructures of the prototypical bulk topological insulator Bi$_2$Se$_3$. Realistic models of experimentally observed Bi$_2$Se$_3$ nanowires and…
Interfacial magnetism stimulates the discovery of giant magnetoresistance and spin-orbital coupling across the heterointerfaces, facilitating the intimate correlation between spin transport and complex magnetic structures. Over decades,…
Open-shell nanographenes offer a controlled setting to study correlated magnetism emerging from $\pi$-electron systems. We analyze oligo(indenoindene) molecules, non-bipartite carbon ladders whose tight-binding spectra feature a gapped,…
We investigate stability and electronic properties of oxy- (=O) or imine- (=NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations. Our thermodynamic…
Recently, the coupling of two different modes of a homogeneous plasmonic particle and their sharply varying spectra were elucidated as Fano resonances; an 'interference' of two spatially orthogonal modes driving each other. On the other…
Electrides, with excess anionic electrons confined in their empty space, are promising for uses in catalysis, nonlinear optics and spin-electronics. However, the application of electrides is limited by their high chemical reactivity with…
Infinite-layer nickelate thin films materialize an intriguing new platform for high-temperature unconventional superconductivity, with LaNiO$_2$/SrTiO$_3$ as reference setup. We discuss the relative stability of the elementary interfaces of…
Graphene [1] and its bilayer have generated tremendous excitement in the physics community due to their unique electronic properties [2]. The intrinsic physics of these materials, however, is partially masked by disorder, which can arise…
Using the self-consistent Hartree-Fock approximation, we study the compressibility instability of the interacting electrons in bilayer graphene. The chemical potential and the compressibility of the electrons can be significantly altered by…
The recently observed superconductivity in twisted bilayer graphene emerges from insulating states believed to arise from electronic correlations. While there have been many proposals to explain the insulating behaviour, the…
Charge injection into a molecule on a metallic interface is a key step in many photo-activated reactions. The energy barrier for injection is paralleled with the lowest particle and hole addition energies. We employ Green's function…
With a view towards optimizing gas storage and separation in crystalline and disordered nanoporous carbon-based materials, we use ab initio density functional theory calculations to explore the effect of chemical functionalization on gas…