Related papers: Identifying Direct Bandgap Silicon Structures with…
Perovskite indoor photovoltaics (PIPVs) are emerging as a transformative technology for low-light intensity energy harvesting, owing to their high power conversion efficiencies (PCEs), low-cost fabrication, solution-processability, and…
Current infrared sensing devices are based on costly materials with relatively few viable alternatives known. To identify promising candidate materials for infrared photodetection, we have developed a high-throughput screening methodology…
We present state-of-the-art first-principle calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-film solar cells. These new phases consist of distorted sp$^3$…
Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…
Silicon-vacancy (SiV) centers in diamond are promising systems for quantum information applications due to their bright single photon emission and optically accessible spin states. Furthermore, SiV centers in low-strain diamond are…
First-principles calculations based on Density functional theory (DFT) and Heyd, Scuseria and Ernzerhof (HSE) adopt PBE approximation-a new version of the generalized gradient approximation (GGA). It has studied lattice parameter,…
Based on structure prediction method, the machine learning method is used instead of the density function theory (DFT) method to predict the material properties, thereby accelerating the material search process. In this paper, we…
Studying materials under extreme pressure in diamond anvil cells (DACs) is key to discovering new states of matter, yet no method currently allows the direct measurement of the electronic structure in this environment. Solid-state high…
PN heterojunctions comprising layered van der Waals (vdW) semiconductors have been used to demonstrate current rectifiers, photodetectors, and photovoltaic devices. However, a direct or near-direct bandgap at the heterointerface that can…
Diamond Si is a semiconductor with an indirect band gap that is the basis of modern semiconductor technology. Although many metastable forms of Si were observed using diamond anvil cells for compression and chemical precursors for…
Group IV alloys of GeSn have gained significant attention for electronic and optoelectronic applications on a Si platform due to their compatibility with existing CMOS technology, tunable band structure, and potential for a direct bandgap…
In$_2$Se$_3$ in the three-dimensional (3D) hexagonal crystal structure with space group $P6_1$ ($\gamma$-In$_2$Se$_3$) has a direct band gap of $\sim$1.8 eV and high absorption coefficient, making it a promising semiconductor material for…
Future hadron collider experiments will require sensing materials that withstand stronger radiation fields. Therefore, either a frequent replacement of detectors, a significant increase in radiation hardness of Silicon, or a shift to…
Silicon indirect bandgap fundamentally limits its ability to emit light, hindering the development of silicon-based light sources. Here, we explore a conceptually new solution to this long-standing challenge. We demonstrate ultrabroadband…
Amorphous silicon (a-Si) is a widely studied non-crystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained by harnessing the power of…
The photosensitivity of silicon is inherently very low in the visible electromagnetic spectrum, and it drops rapidly beyond 800 nm in near-infrared wavelengths. Herein, we have experimentally demonstrated a technique utilizing…
Photostriction is a phenomenon that can potentially improve the precision of light-driven actuation, the sensitivity of photodetection, and the efficiency of optical energy harvesting. However, known materials with significant…
Hyperdoped metastable sulfur atoms endow crystalline silicon with a strong sub-bandgap light absorption. In order to explore such metastable states, we develop a new high-throughput first-principles calculation method to search for all of…
A true monolithic infrared photonics platform is within reach if strain and bandgap energy can be independently engineered in SiGeSn semiconductors. Herein, we investigate the structural and optoelectronic properties of a 1.5 {\mu}m-thick…
Many technological applications depend on the response of materials to electric fields, but available databases of such responses are limited. Here, we explore the infrared, piezoelectric and dielectric properties of inorganic materials by…