Related papers: High Performance Ternary Alkali Nitrides for Renew…
We present a detailed density functional theory based calculations of the structural, elastic, lattice dynamical, thermophysical, and optoelectronic properties of ternary semiconductors CaZn$_2$X$_2$ (X = N, P, As) in this paper. The…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP,…
Combining theory with experiments, we study the phase stability, elastic properties, electronic structure and hardness of layered ternary borides AlCr2B2, AlMn2B2, AlFe2B2, AlCo2B2, and AlNi2B2. We find that the first three borides of this…
Monolayers of semiconducting transition metal dichalcogenides (TMDs) have long attracted interest for their intriguing optical and electronic properties. Recently TMDs in their quasi-bulk form have started to show considerable promise for…
The existence of several 2D materials with heavy atoms in their composition has been recently demonstrated. The electronic and optical properties of these materials can be accurately computed with numerically intensive density functional…
The fabrication processes of silicon nitride photonic devices used in foundries require low temperature deposition, which typically leads to high propagation losses. Here, we show that propagation loss as low as 0.42 dB/cm can be achieved…
Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously…
Organic based semiconductor materials offer emerging and sustainable solutions for solar energy conversion technologies and electronics. However, knowledge of their intrinsic (photo)physical properties and light-matter interactions is often…
Driven by the pursuit of high-performance electronic devices, research into novel materials with properties appropriate for cryogenic applications has unveiled the exceptional properties of the rare-earth nitride series of intrinsic…
In recent years, conjugated polymers such as graphitic Carbon Nitride (g-C3N4) attracts major attention to the researchers for the harnessing of renewable energy and environmental remediation through photocatalytic water splitting. Its…
The joint expertise of ANL and FNAL has led to the production of Nb3Sn undulator magnets in operation in the ANL Advanced Photon Source (APS). These magnets showed performance reproducibility close to the short sample limit, and a design…
Tantalum nitride (TaN) has attracted considerable attention due to its unique electronic and thermal properties, high thermal conductivity, and applications in electronic components. However, for the {\theta}-phase of TaN, significant…
Galliumnitride has become a strategic superior material for space, defense and civil applications, primarily for power amplification at RF and mm-wave frequencies. For AlGaN/GaN high electron mobility transistors (HEMT), an outstanding…
Superconductors, an essential class of functional materials, hold a vital position in both fundamental science and practical applications. However, most superconductors, including MgB$_2$, Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$, and FeSe, are…
When the rare earth mononitrides (RENs) first burst onto the scientific scene in the middle of last century, there were feverish dreams that their strong magnetic moment would afford a wide range of applications. For decades research was…
Half-Heusler compounds (space group Fm3m) has garnered increasing attention in recent years in the thermoelectric community. Three decades ago, refractory RNiSn half-Heusler compounds (R represents refractory metals such as Hf, Zr, Ti) were…
Exploring high-temperature superconducting (high-$T_c$) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon…
Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…
Transition-metal nitrides (e.g., TiN, ZrN, TaN) are incredible materials with excellent complementary-metal-oxide-semiconductor compatibility and remarkable performance in refractory plasmonics and superconducting quantum electronics.…