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Efficient storage of telecom-band quantum optical information represents a crucial milestone for establishing distributed quantum optical networks. Erbium ions in crystalline hosts provide a promising platform for telecom quantum memories;…
The design and optimization of photobioreactors (PBR) can benefit from the development of robust and yet quantitatively accurate computational models, that incorporate the complex interplay of fundamental phenomena. At a minimum, the…
A beam splitter (BS) is one of the most critical building blocks in optical systems. Despite various attempts of flat-type BSs to miniaturize the conventional cube BS reported, it remains a challenge to realize an ultrathin optical BS with…
Solar water splitting has received a lot of attention due to its high efficiency and clean energy production potential. Herein, based on the band alignment principle, the g-C3N4/TiO2-B(001) heterostructure is strategically designed, then a…
Obtaining a precise theoretical description of the spectral properties of liquid water poses challenges for both molecular dynamics (MD) and electronic structure methods. The lower computational cost of the Koopmans-compliant functionals…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
Alloying in 2D materials plays a more and more important role due to wide range bandgap tunability and integrating the advantages of HER and OER. Here, the novel bilayers of SnO/BiOX (X= Cl, Br and I) bilayer are constructed to integrate…
Steady-state access to intraband transitions in colloidal quantum dots (CQDs), via heavy doping, allows exploiting the electromagnetic spectrum at energies below the band gap. CQD intraband optoelectronics opens up a new path to cheap mid-…
The electromagnetic local density of states (LDOS) is crucial to many aspects of photonics engineering, from enhancing emission of photon sources to radiative heat transfer and photovoltaics. We present a framework for evaluating upper…
Under hydrostatic pressure, alpha-quartz undergoes solid-state mechanical amorphization wherein the interpenetration of SiO4 tetrahedra occurs and the material loses crystallinity. This phase transformation requires a high hydrostatic…
Broadband infrared photodetectors have profound importance in diverse applications including security, gas sensing, bioimaging, spectroscopy for food quality, and recycling, just to name a few. Yet, these applications can currently be…
Self-doping can not only suppress the photogenerated charge recombination of semiconducting quantum dots by self-introducing trapping states within the bandgap, but also provide high-density catalytic active sites as the consequence of…
We propose a novel excellent two-dimensional photocatalyst SnN3 monolayer using first-principles calculations. The stability of SnN3 monolayer have been examined via formation energy, phonon spectrum and ab initio molecular dynamics…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
Exploration and advancements in ultra-wide bandgap (UWBG) semiconductors are pivotal for next-generation high-power electronics and deep-ultraviolet (DUV) optoelectronics. A critical challenge lies in finding a semiconductor that is highly…
Portable miniaturized energy storage micro-supercapacitor has engrossed significant attention due to its power source and energy storage capacity, replacing batteries in ultra-small electronic devices. Fabrication with porous and 2D…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We consider methods for optimizing the bandgap calculation of 3D materials, considering 340 sample materials. Examined are the effects of the choice of the pseudopotential to describe core electrons, the plane-wave basis set cutoff energy,…
The spectacular performance of halide perovskites in optoelectronic devices is rooted in their tolerance to defects. Previous studies showed that defects in these materials generate shallow electronic states. However, how these shallow…
Water splitting through efficient catalysts represents an ultimate solution for carbon neutrality within 40 years. To achieve this goal, amorphous photocatalysts are noted for their promising performances. Among them, the best known is…