相关论文: Identifying Direct Bandgap Silicon Structures with…
Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning…
Dark matter in the sub-GeV mass range is a theoretically motivated but largely unexplored paradigm. Such light masses are out of reach for conventional nuclear recoil direct detection experiments, but may be detected through the small…
Quaternary III-V semiconductors are one of the major promising material classes in optoelectronics. The bandgap and its character, direct or indirect, are the most important fundamental properties determining the performance and…
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…
One of the solutions enabling performance progress, which can overcome the downsizing limit in silicon technology, is the integration of different functional optoelectronic devices within a single chip. Silicon with its indirect band gap…
Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…
We propose a novel concept of achieving silicon quantum dots with radiative rates enhanced by more than two orders of magnitude up to the values characteristic for direct band gap semiconductors. Our tight-binding simulations show how the…
Optical conductivity [$\sigma(\omega)$] of the Kondo semiconductor YbB$_{12}$ has been measured over wide ranges of temperature ($T$=8$-$690 K) and photon energy ($\hbar \omega \geq$ 1.3 meV). The $\sigma(\omega)$ data reveal the entire…
We present a high efficiency, high resolution on-chip filterbank spectrometer designed for line intensity mapping and broadband wave-like dark matter searches. Existing superconducting filterbank architectures used by the mm-wave community…
Density functionals with asymptotic corrections to the long-range potential provide entry-level methods for calculations on molecules that can sustain charge transfer, but similar applications in Materials Science are rare. We describe an…
While Si clathrates have been explored as promising direct bandgap semiconductors, their practical optoelectronic performance has been limited by high doping levels and structural defects. Hydrogen has long been used to improve the…
Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…
Metastable silicon phases have attracted extensive attention these years, due to their fundamentally distinct photoelectric properties compared to the conventional diamond cubic (I) counterpart. Certain metastable phases, prepared via…
Computational searching and screening of new functional materials exploiting earth abundant elements can accelerate developments of their energy applications. Based on a state-of-the-art materials search algorithm and ab initio…
Unlike cubic GeSn, which requires a high Sn concentration to undergo an indirect-to-direct bandgap transition, lonsdaleite (2H) germanium is an intrinsic direct-gap semiconductor. We employ first-principles density functional theory to…
Using machine learning (ML) approach, we unearthed a new III-V semiconducting material having an optimal bandgap for high efficient photovoltaics with the chemical composition of Gallium-Boron-Phosphide(GaBP$_2$, space group: Pna2$_1$). ML…
Recent research in ultrawide-bandgap (UWBG) semiconductors has focused on traditional materials such as Ga2O3, AlGaN, AlN, cubic BN, and diamond; however some materials exhibiting single perovskite structure have been known to yield…
In integrated photonics, specific wavelengths are preferred such as 1550 nm due to low-loss transmission and the availability of optical gain in this spectral region. For chip-based photodetectors, layered two-dimensional (2D) materials…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
The single diamond (SD) network, discovered in beetle and weevil skeletons, is the 'holy grail' of photonic materials with the widest complete bandgap known to date. However, the thermodynamic instability of SD has made its self-assembly…