相关论文: Influence of $\pi$-iodide intermolecular interacti…
Recently a variety of $\pi$-conjugated polymers have been developed and essayed for a number of applications such as organic light-emitting diodes, organic field-effect transistors, organic photovoltaics, and sensors. Is central for these…
We present a first-principles investigation of the electronic and optical properties of hybrid organic-inorganic interfaces consisting of MoS$_2$ monolayer and the $\pi$-conjugate molecules pyrene and pyridine. For both hybrid systems, the…
The emerging interest in tin-halide perovskites demands a robust understanding of the fundamental properties of these materials starting from the earliest steps of their synthesis. In a first-principles work based on time-dependent…
For a class of 2D hybrid organic-inorganic perovskite semiconductors based on $\pi$-conjugated organic cations, we predict quantitatively how varying the organic and inorganic component allows control over the nature, energy and…
Organic--inorganic complexes are promising materials for light-emitting applications. Here, we report a new organometallic complex, cis-[Cd(Tz)$_2$(py)$_2$], featuring a distorted octahedral Cd(II) coordination environment. IR and Raman…
Recently, low-dimensional organic-inorganic hybrid halide compounds have aroused great attention in the optoelectronic field, due to the unique topology and optical properties. Herein, we report an Mn4+ doped [N(CH3)4]2TiF6 zero-dimensional…
We report on the electronic and optical properties of two theoretically predicted stable spinel compounds of the form ZnB2O4, where B = Ni or Cu; neither compound has been previously synthesized, so we compare them to the previously studied…
Usually, the octet rule has limited the 2D materials by elements within groups IIIA_VA, whose outmost electrons can be considered to form hybridization orbit by s wave and p wave. The hybridization orbits can accommodate all the outmost…
The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$,…
This review discusses the multifaceted electronic properties of spinel oxides with a particular focus on Lithium Vanadate (LiV2O4), Lithium Titanate (LiTi2O4), and Magnesium Titanate (MgTi2O4). We selected LiTi2O4, LiV2O4, and MgTi2O4…
Nuclear radiation detectors play a crucial role in fields such as nuclear safety and medical imaging. The core of their performance lies in the selection of detection materials. Semiconductor detectors have become a hot topic in current…
Strong light-matter interactions are critical for quantum technologies based on light, such as memories or nonlinear interactions. Solid state materials will be particularly important for such applications, because of the relative ease of…
The growing interest in tin-halide semiconductors for photovoltaic applications demands an in-depth knowledge of the fundamental properties of its constituents, starting from the smallest monomers entering the initial stages of formation.…
The charge frustration with the mixed-valence state inherent to LiTi$_2$O$_4$, which is found to be a unique spinel oxide superconductor, is the impetus for paying special attention to reveal the existence of intriguing superconducting…
The distribution of valence electrons in metals usually follows the symmetry of an ionic lattice. Modulations of this distribution often occur when those electrons are not stable with respect to a new electronic order, such as spin or…
Before assessing the suitability of a semiconductor for specific applications, the first question to ask is whether it possesses a direct or indirect band gap. This distinction is fundamental, as the operation of devices such as…
Organic-inorganic hybrid halide perovskites, in which the A cations of an ABX$_3$ perovskite are replaced by organic cations, may be used for photovoltaic and solar thermoelectric applications. In this contribution, we systematically study…
Silicon photonics in the near-Infra-Red, up to 1.6 um, is already one of key technologies in optical data communications, particularly short-range. It is also being prospected for applications in quantum computing, artificial intelligence,…
Monolayer transition metal dichalcogenides with direct bandgaps are emerging candidates for microelectronics, nano-photonics, and optoelectronics. Transferred onto photonic integrated circuits (PICs), these semiconductor materials have…
The silicon-vacancy (SiV) and nitrogen-vacancy (NV) centers in diamond are commonly regarded as prototypical defects for solid-state quantum information processing. Here we show that when silicon and nitrogen are simultaneously introduced…