相关论文: Band Gap Opening in Stanene Induced by Patterned B…

Doping dependence of the superconducting state structure and spin-fluctuation pairing mechanism in the $Ba(Fe_{1-x}Co_{x})_{2}As_{2}$ family is studied. BCS-like analysis of experimental data shows that in the overdoped regime, away from…

We report on a thorough optical investigation over a broad spectral range and as a function of temperature of the charge dynamics in Ba(Co$_x$Fe$_{1-x}$)$_2$As$_2$ compounds for Co-doping ranging between 0 and 18%. For the parent compound…

$RE$NiO$_3$ is a negative charge transfer energy system and exhibits a temperature-driven metal-insulator transition (MIT), which is also accompanied by a bond disproportionation (BD) transition. In order to explore how hole doping affects…

Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…

In this study, we highlight the potential of strain engineering in graphene/hBN (hexagonal Boron nitride) 2D heterostructures, enabling their use as wide-range light absorbers with significant implications for optoelectronic applications.…

The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…

Layered electrides, as typified by Ca$_2$N, are a new class of quasi-two-dimensional materials with low work functions. Using first-principles calculations, we have shown that a graphene layer deposited on Ca$_2$N is doped to $n=5\times…

Nitrogen-doped epitaxial graphene grown on SiC(000?1) was prepared by exposing the surface to an atomic nitrogen flux. Using Scanning Tunneling Microscopy (STM) and Spectroscopy (STS), supported by Density Functional Theory (DFT)…

We consider how electron-phonon interaction influences the insulator-metal transitions driven by doping in the strongly correlated system. Using the polaronic version of the generalized tight-binding method, we investigate a multiband…

Epitaxial graphene on SiC(0001) suffers from strong intrinsic n-type doping. We demonstrate that the excess negative charge can be fully compensated by non-covalently functionalizing graphene with the strong electron acceptor…

The electronic structures of boron nitride nanotubes (BNNTs) doped by organic molecules are investigated with density functional theory. Electrophilic molecule introduces acceptor states in the wide gap of BNNT close to the valence band…

We have investigated the way in which the concentration and distribution of adatoms affect the geometric and electronic properties of graphene. Our calculations were based on the use of first principle under the density functional theory…

Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…

Ab initio density functional theory (DFT) and DFT plus coherent potential approximation (DFT+CPA) are employed to reveal, respectively, the effect of in-plane strain and site-diagonal disorder on the electronic structure of cubic boron…

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

Diamond, a well-known wide-bandgap insulator, becomes a low-temperature superconductor upon substitutional doping of carbon with boron. However, limited boron solubility and significant lattice disorder introduced by boron doping prevent…

The introduction of magnetism in SnTe-class topological crystalline insulators is a challenging subject with great importance in the quantum device applications. Based on the first-principles calculations, we have studied the defect…

Strain engineering is one of the key technologies for using graphene as an electronic device: the strain-induced pseudo-gauge field reflects Dirac electrons, thus opening the so-called conduction gap. Since strain accumulates in…

The effect due to doping by B, Si, N on the magneto-transport properties of graphene is investigated using the generalized tight-binding model in conjunction with the Kubo formula. The crucial electronic and transport properties are greatly…

Scanning tunneling spectroscopy measurements on the high temperature superconductor Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ have reported an enhanced spectral gap in the neighborhood of O dopant atoms. We calculate, within density functional…