相关论文: Narrowing band gap chemically and physically: Cond…
The insulating state is one of the most basic electronic phases in condensed matter. This state is characterised by an energy gap for electronic excitations that makes an insulator electrically inert at low energy. However, for complex…
The electromagnetic response of a system with two planes per unit cell involves, in addition to the usual intraband contribution, an added interband term. These transitions affect the temperature dependence and the magnitude of the zero…
Methylated polycyclic aromatic hydrocarbons (PAHs) have been hypothesised to be present in the interstellar medium (ISM) through their 3.4 and 6.9 $\mu$m absorption bands. To investigate the hydrogenation of these methylated PAHs, the…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
We study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
Helium, the second most abundant element in the universe, exhibits an extremely large electronic band gap of about $20$ eV at low pressures ($\le 0.1$ GPa). While the metallization pressure of hcp helium has been accurately predicted, thus…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
We systematically study the effect of high pressure on the structure, electronic structure and transport properties of 2H-MoS$_2$, based on first-principles density functional calculations and the Boltzmann transport theory. Our calculation…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
We present a way to quantum-disorder a pair density wave, and propose it to be a candidate of the effective low-energy description of the pseudogap metal which may reveal itself in a sufficiently high magnetic field that suppresses the…
We study the transport properties of Dirac electrons across a two-dimensional normal metal-barrier-normal metal (NBN) interfaces in monolayer borophane. We analyse the transmission probability with variation of the width of the barrier…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
The absence of a band-gap in graphene limits the gate modulation of its electron conductivity, both in regular graphene as well as in PN junctions, where electrostatic barriers prove transparent to Klein tunneling. We demonstrate a novel…
Although C$_{60}$ is a molecular crystal with a bandgap E$_g$ of ~2.5 eV, we show that E$_g$ is strongly affected by injected charge. In sharp contrast to the Coulomb blockade typical of quantum dots, E$_g$ is {\it reduced} by the Coulomb…
In an earlier work, it was shown that the dispersion of the van der Waals heterostructures (vdWHs) of graphene monolayer on 2D transition metal dichalcogenide (GrTMD) substrate comprises of the spin-split, gapped bands. Using these it was…
Suppressing of an ordered state that competes with superconductivity is one route to enhance superconducting transition temperatures. Whereas the effect of suppressing magnetic states is still not fully understood, materials featuring…
Fragmentation is an important decay mechanism for polycyclic aromatic hydrocarbons (PAHs) under harsh interstellar conditions and represents a possible formation pathway for small molecules such as H2, C2H2, C2H4. Our aim is to investigate…
Diamond, a wide band-gap semiconductor, can be engineered to exhibit superconductivity when doped heavily with boron. The phenomena has been demonstrated in samples grown by chemical vapour deposition where the boron concentration exceeds…
Layered transition-metal dichalcogenides (TMDs) host competing electronic states that can be tuned by external perturbations, providing a platform to explore the interplay between disorder, electronic structure, and quantum transport. Here…
The nontrivial band gap plays a critical role in quantum anomalous Hall (QAH) insulators. In this work, we propose that the intrinsic QAH phase with sizable band gaps up to 367 meV is achieved in two-dimensional hexagonal organometallic…