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The new generation of two-dimensional (2D) materials has shown a broad range of applications for optical and electronic devices. Understanding the properties of these materials when integrated with the more traditional three-dimensional…
Intrinsic and extrinsic disorder from lattice imperfections, substrate and environment has a strong effect on the local electronic structure and hence the optical properties of atomically thin transition metal dichalcogenides that are…
Lithium niobate (LN) exhibits unique material characteristics that have found many important applications. Scaling LN devices down to a nanoscopic scale can dramatically enhance light-matter interaction that would enable nonlinear and…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
The domain structure of uniaxial ferroelectric lithium niobate single crystals is investigated using Raman spectroscopy mapping. The influence of doping with magnesium and poling at room temperature is studied by analysing frequency shifts…
The growing demand for efficient, high-capacity energy storage systems has driven extensive research into advanced materials for lithium-ion batteries. Among the various candidates, Wadsley-Roth (WR) niobates have emerged as a promising…
Among the recognized sources of decoherence in superconducting qubits, the spatial inhomogeneity of the superconducting state and the possible presence of magnetic-flux vortices remain comparatively underexplored. Niobium is commonly used…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
We report first-principles density functional theory studies of native defects in lithium borohydride (LiBH$_{4}$), a potential material for hydrogen storage. Based on our detailed analysis of the structure, energetics, and migration of…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
Lithium doped sodium niobate is an ecofriendly piezoelectric material that exhibits a variety of structural phase transitions with composition and temperature. We have investigated the phase stabilities of an important composition…
The lindgrenite compounds [Cu3(MoO4)2(OH)2] with various architectures and high crystallinity were prepared by a simple surfactant-assisted hydrothermal method. Then, the Cu3Mo2O9 samples were prepared by calcination of the as-synthesized…
Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…
Hybrid systems of two-dimensional (2D) materials (such as graphene-family materials and 2D transition metal dichalcogenides) are attracting much attention due to their distinctive optoelectronic, thermal, mechanical, and chemical…
Lithium niobate (LN) is an excellent nonlinear optical and electro-optic material that has found many applications in classical nonlinear optics, optical fiber communications and quantum photonics. Here we review the recent development of…
Li$_2$MnO$_3$ is a key component of Li-excess layered cathodes of the form $(1-x),\mathrm{LiMO_2} + x,\mathrm{Li_2MnO_3}$ ($M$ = Mn, Ni, Co, \dots), yet its role in setting Li-ion transport limitations remains under debate. Here we combine…
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the…
Despite the highly porous nature with significantly large surface area, metal organic frameworks (MOFs) can be hardly used in electronic, and optoelectronic devices due to their extremely poor electrical conductivity. Therefore, the study…
Doping is one of the most common strategies for improving the photocatalytic and solar energy conversion properties of TiO$_2$, hence an accurate theoretical description of the electronic and optical properties of doped TiO$_2$ is of both…
LiBO$_{2}$ is an electronic insulator and a promising surface coating for stabilizing high-voltage cathodes in lithium-ion batteries. Despite its potential, the functional mechanisms of this coating remain unclear, particularly the…