Related papers: Work Function Trends and New Low Work Function Bor…
Materials with low electron work function are of great demand in various branches of science and technology. LaB6 is among the most effective electron-beam sources with one of the highest brightness of thermionic emission. A deep…
With its low work function and high mechanical strength, the LaB6/VB2 eutectic system is an interesting candidate for high performance thermionic emitters. For the development of device applications, it is important to understand the…
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
In the last decade rare-earth hexaborides have been investigated for their fundamental importance in condensed matter physics, and for their applications in advanced technological fields. Among these compounds, LaB$_6$ has a special place,…
Hexagonal boron nitride (h-BN) is a prominent member in the growing family of two-dimensional materials with potential applications ranging from being an atomically smooth support for other 2D materials to templating growth of molecular…
We have integrated density functional theory (DFT) into quantitative convergent-beam electron diffraction (QCBED) to create a synergy between experiment and theory called QCBED-DFT. This synergy resides entirely in the electron density…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
Anomalous anisotropy of workfunction values in ternary alkali metal transition metal acetylides is reported. Workfunction values of some characteristic surfaces in these emerging semiconducting materials may differ by more than $\approx$ 2…
Perovskite SrVO$_3$ has recently been proposed as a novel electron emission cathode material. Density functional theory (DFT) calculations suggest multiple low work function surfaces and recent experimental efforts have consistently…
Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide band gap insulator h-BN may become metallic conductor upon functionalization with strong oxidants, such as…
Materials that exhibit a low work function and therefore easily emit electrons into vacuum form the basis of electronic devices used in applications ranging from satellite communications to thermionic energy conversion. W-Ba-O is the…
The development of multifunctional solid-state materials is key to advancing lithium-ion batteries with enhanced safety and simplified architectures. Here, we report a scalable, highly efficient (near $100\%$), solvent-free mechanochemical…
Spin defects in two-dimensional materials hold significant potential for quantum information technologies and sensing applications. The negatively charged boron vacancy (VB-) in hexagonal boron nitride (hBN) has attracted considerable…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Natural abundance of sodium and its similar behavior to lithium triggered recent extensive studies of cost-effective sodium-ion batteries (SIBs) for large-scale energy storage systems. A challenge is to develop electrode materials with a…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…