Related papers: Defect-driven tunable electronic and optical prope…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer $\mathrm{TlP_5}$, which is dynamically and…
Fluorescent paramagnetic defects in solids have become attractive systems for quantum information processing in the recent years. One of the leading contenders is the negatively charged nitrogen-vacancy defect in diamond with visible…
Quantum information science (QIS), encompassing technologies such as quantum computing, sensing, and communication, relies on the development and manipulation of quantum bits (qubits). Recently, two-dimensional (2D) materials --…
Color centers in silicon carbide (SiC) have demonstrated significant promise for quantum information processing. However, the undesirable ionization process that occurs during optical manipulation frequently causes fluctuations in the…
Silicon Carbide (SiC) is an outstanding material, not only for electronic applications, but also for projected functionalities in the realm of photonic quantum technologies, nano-mechanical resonators and photonics on-a-chip. For shaping 3D…
We report pure carbon-based superlattices that exhibit direct band gaps and excellent optical absorption and emission properties at the threshold energy. The structures are nearly identical to that of cubic diamond except that defective…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
Silicon (Si) is one of the most abundant elements on Earth, and it is the most important and widely used semiconductor, constituting the basis of modern electronic devices. Despite extensive study, some properties of Si remain elusive. For…
Layer-dependent electronic and structural properties of emerging graphitic carbon boron compound C3B are investigated using both density functional theory and the GW approximation. We discover that, in contrast to a moderate quasiparticle…
Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that…
The electronic structure in the new transition metal carbide Ti4SiC3 has been investigated by bulk-sensitive soft x-ray emission spectroscopy and compared to the well-studied Ti3SiC2 and TiC systems. The measured high-resolution Ti L, C K…
We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…
Optically addressable spin defects in silicon carbide (SiC) have emerged as attractable platforms for various quantum technologies. However, the low photon count rate significantly limits their applications. We strongly enhanced the…
Quantum technologies would benefit from the development of high performance quantum defects acting as single-photon emitters or spin-photon interface. Finding such a quantum defect in silicon is especially appealing in view of its favorable…
Vertically stacked heterojunctions have garnered significant attention for their tunable electronic structures and photocatalytic performance, making them promising candidates for next-generation nanodevices. Using first-principles…
The structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3…
Two-dimensional (2D) InSe and WS$_2$ exhibit promising characteristics for optoelectronic and photoelectrochemical applications, e.g. photodetection and photocatalytic water splitting. However, both of them have poor absorption of visible…
Free-standing and well-ordered two-dimensional (2D) silica monolayers with tetrahedral (T-silica) and octahedral (O-silica) building blocks are found to be stable by first principles calculations; T-silica is formed by corner-sharing SiO4…