相关论文: Towards Direct-Gap Silicon Phases by the Inverse B…

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable…

In our present work, five previously proposed sp$^3$ carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated by first-principles method. We find that these allotropes…

The search of direct-gap Si-based semiconductors is of great interest due to the potential application in many technologically relevant fields. This work examines the incorporation of He as a possible route to form a direct band gap in Si.…

Silicon crystallized in the usual cubic (diamond) lattice structure has dominated the electronics industry for more than half a century. However, cubic silicon (Si), germanium (Ge) and SiGe-alloys are all indirect bandgap semiconductors…

Utilizations of silicon-based luminescent devices are restricted by the indirect-gap nature of diamond silicon. In this study, the high-throughput method is employed to expedite discoveries of direct-gap silicon crystals. The machine…

We introduce a real-space approach to understand the relationship between optical absorption and crystal structure. We apply this approach to alternative phases of silicon, with a focus on the Si$_{20}$ crystal phase as a case study. We…

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…

Discovery of high-performance materials remains one of the most active areas in photovoltaics (PV) research. Indirect band gap materials form the largest part of the semiconductor chemical space, but predicting their suitability for PV…

The transparency of silicon in the infrared region enables the design of nano/microstructures for implementation in devices to harvest the infrared (IR) part of the solar spectrum. Herein we report a strategy that uses arrays of inverted…

It is known that silicon is an indirect band gap material, reducing its efficiency in photovoltaic applications. Using surface plasmons in metallic nanoparticles embedded in a solar cell has recently been proposed as a way to increase the…

We present ab initio calculations of the electronic and optical properties of hexagonal SiGe alloys in the lonsdaleite structure. Lattice constants and electronic band structures in excellent agreement with experiment are obtained using…

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…

Silicon in a cubic diamond structure currently plays a significant role in the photovoltaic industry. However, the intrinsic band structures of crystalline silicon restrict its sunlight conversion efficiency. Recently, a clathrate-like…

Despite the exceeding 23\% photovoltaic efficiency achieved in organic-inorganic hybrid perovskite solar cells obtaining, the stable materials with desirable band gap are rare and are highly desired. With the aid of first-principles…

Organic solar cells (OSCs) are uniquely suited for semitransparent applications due to their adjustable absorption spectrum. However, most high-performance semitransparent cells reported to date are based on materials that have shown high…

Silicon's inherently indirect bandgap severely limits its radiative efficiency, posing a fundamental challenge to the development of practical silicon-based light sources. While strategies such as nanoscale confinement of electrons and…

Silicon materials play a key role in many technologically relevant fields, ranging from the electronic to the photovoltaic industry. A systematic search for silicon allotropes was performed by employing a modified ab initio minima hopping…

Here, the structural, electronic and optical properties of the GaP1-xSbx/Si tandem materials association are determined in view of its use for solar water splitting applications. The GaPSb crystalline layer is grown on Si by Molecular Beam…

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…

Record efficiency in chalcopyrite-based solar cells Cu(In,Ga)(S,Se)2 is achieved using a gallium gradient to increase the band gap of the absorber towards the back side. Although this structure has successfully reduced recombination at the…