Related papers: Novel Porous Aluminum Nitride Monolayer Structures…
Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…
Excellent two-dimensional electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose ReN$_2$ monolayer as a superior two-dimensional material for sodium-ion batteries. Total-energy optimization…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility is of vital importance for photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations…
The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…
Nanoporous metals have emerged as promising functional architectures due to their tunable optical and electronic properties, high surface areas, and versatile use in real-life applications such as sensing, catalysis, and biomedicine. While…
In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…
Inversion- and depletion-regions generally form at the interfaces between doped leads (cladding layers) and the active region of polar heterostructures like AlN/GaN and other nitride compounds. The band bending in the depletion region sets…
Metal nitrides possess exceptional catalytic, electronic and physical properties making them widely used in (opto-)electronics and as hard coatings. When used as films in surface-active applications, however, their performance remains…
Nanoporous materials are a promising platform for thermoelectrics in that they offer high thermal conductivity tunability while preserving good electrical properties, a crucial requirement for high- effciency thermal energy conversion.…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
We investigate two dimensional monolayer structures of arsenic phosphorus ( AsP) by means of first principles plane wave method within density functional theory using the generalized gradient approximation. Two structures of arsenic…
Recently, Bafekry et al. [Appl. Phys. Lett. 119, 142102 (2021)] reported their density functional theory (DFT) results on the elastic constants of a novel C6N7 monolayer. They predicted a very soft elastic modulus of 36.29 GPa for the C6N7…
Two-dimensional (2D) materials with multifunctional properties, such as negative Poisson's ratio (NPR), magnetism, catalysis, and energy storage capabilities, are of significant interest for advanced applications in flexible electronics,…
The structure-property relation of nanostructured Al-doped ZnO thin films has been investigated in detail through a systematic variation of structure and morphology, with particular emphasis on how they affect optical and electrical…
Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
With thermal issues becoming a major challenge to the development of integrated circuits (ICs), high-thermal-conductivity (high-TC) materials are gaining interest from both the industry and academia, especially for high-density…
In this work, we investigate the use of nanoscale polarization engineering to achieve efficient hole injection from metals to ultra-wide band gap AlGaN, and we show that UV-reflective aluminum (Al) layers can be used for hole injection into…
Electrical properties of contact to p-type nitride semiconductor devices, based on gallium nitride were simulated by ab initio and by drift-diffusion calculations. The contact electric properties are shown to be dominated by electron…