Related papers: Lead monoxide $\alpha$-PbO: electronic properties …
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
Interplay of spin, charge, orbital and lattice degrees of freedom in oxide heterostructures results in a plethora of fascinating properties, which can be exploited in new generations of electronic devices with enhanced functionalities. The…
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot…
Flat bands and Dirac cones in materials are at the source of the exotic electronic and topological properties. The Lieb lattice is expected to host these electronic structures, arising from quantum destructive interference. Nevertheless,…
While kinetic energy of a massive particle generally has quadratic dependence on its momentum, a flat, dispersionless energy band is realized in crystals with specific lattice structures. Such macroscopic degeneracy causes the emergence of…
A previously unreported Pb-based perovskite PbMoO$_3$ is obtained by high-pressure and high-temperature synthesis. This material crystallizes in the $Pm\bar{3}m$ cubic structure at room temperature, making it distinct from typical Pb-based…
The electronic and optical properties of self-trapped holes in kappa-phase orthorhombic Ga2O3 in conjunction with isoelectronic and acceptor dopants were studied using hybrid density functional theory. Hole trapping was found to be…
The recent report of superconductivity in the Cu-doped PbPO compound stimulates the extensive researches on its physical properties. Herein, the detailed atomic and electronic structures of this compound are investigated, which are the…
The high-temperature performance of liquid $Li_{17}Pb_{83}$, a key fusion reactor material, is governed by its atomic-scale dynamics. Using ab initio molecular dynamics, we discover that lithium diffusion is not free but confined within…
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…
The influence of atomic vacancy defects at different concentrations on electronic properties of MoS$_2$ and WS$_2$ monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal $sp^3d^5$ orbitals and including the…
Liquid metal batteries (LMBs) are discussed today as a cheap grid scale energy storage, as required for the deployment of fluctuating renewable energies. Built as a stable density stratification of two liquid metals separated by a thin…
Superconductivity in hole-doped Li_xNbO_2 has been reported with T_c ~ 5 K in the range 0.45 < x < 0.8. The electronic structure is based on a two-dimensional triangular Nb lattice. The strong trigonal crystal field results in a single Nb…
Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports…
Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect --…
We investigated the microscopic and electronic structures amorphous oxide semiconductors InGaZnO$_{4}$ (a-IGZO) and the role of O-deficiency through the first-principle calculations. The structure of the amorphous oxide is complicated by…
The two-dimensional semiconductor phosphorene has attracted extensive research interests for potential applications in optoelectronics, spintronics, catalysis, sensors, and energy conversion. To harness phosphorene's potential requires a…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
Single layer Pb on top of (111) surfaces of group IV semiconductors hosts charge density wave and superconductivity depending on the coverage and on the substrate. These systems are normally considered to be experimental realizations of…
We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…