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In conventional solar cell semiconductor materials (predominantly Si) photons with energy higher than the band gap initially generate hot electrons and holes, which subsequently cool down to the band edge by phonon emission. Due to the…
We investigate the band structure and topological phases of silicene embedded on halogenated Si(111) surface, by virtue of density functional theory and tight-binding calculations.Our results show that the Dirac character of low energy…
The lead-free double perovskite material (viz. Cs$_2$AgBiCl$_6$) has emerged as an efficient and environmentally friendly alternative to lead halide perovskites. To make Cs$_2$AgBiCl$_6$ optically active in the visible region of solar…
Silicon telluride (Si2Te3) is a silicon-based 2D chalcogenide with potential applications in optoelectronics. It has a unique crystal structure where Si atoms form Si-Si dimers to occupy the "metal" sites. In this paper, we report an ab…
Two dimensional electron gases (2DEGs) formed at the interfaces of oxide heterostructures draw considerable interest owing to their unique physics and potential applications. Growing such heterostructures on conventional semiconductors has…
Hydrogenated silicenes possess peculiar properties owing to the strong H-Si bonds, as revealed by an investigation using first principles calculations. The various charge distributions, bond lengths, energy bands, and densities of states…
The lack of straightforward epitaxial integration of useful telecom lasers on silicon remains the major bottleneck for bringing optical interconnect technology down to the on-chip level. Crystalline silicon itself, an indirect…
Ga$_2$O$_3$ is a wide-bandgap material of interest for a wide variety of devices, many of these requiring heterostructures, for instance to achieve carrier confinement. A common method to create such heterostructures is to alloy with…
Silica or SiO$_2$, the main constituent of earth's rocks has several 3D complex crystalline and amorphous phases, but it does not have a graphite like layered structure in 3D. Our theoretical analysis and numerical calculations from the…
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…
Bandgap engineering and quantum confinement in semiconductor heterostructures provide the means to fine-tune material response to electromagnetic fields and light in a wide range of the spectrum. Nonetheless, forming semiconductor…
Conversion of Si to a direct bandgap semiconductor for optoelectronic application is a great challenge for many decades. It is proposed that embedment of suitable sized quantum dots into silicon matrix may be exploited to convert silicon to…
We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…
Reducing the thickness of Cu(In,Ga)Se2 solar cells is a key objective in order to reduce production cost and to improve sustainability. The major challenge for sub-micron Cu(In,Ga)Se2 cells is the recombination at the backside. In standard…
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…
Multijunction solar cells in a tandem configuration could further lower the costs of electricity if crystalline Si (c-Si) is used as bottom cell. However, for direct monolithic integration on c-Si, only a restricted number of top and bottom…
Thin-film solar cells reach high efficiencies and have a low carbon footprint in production. Tandem solar cells have the potential to significantly increase the efficiency of this technology, where the bottom-cell is generally composed of a…
Helium (He) is the most inert noble gas at ambient conditions. It adopts a hexagonal close packed structure (P63/mmc) and remains in the insulating phase up to 32 TPa. In contrast, lithium (Li) is one of the most reactive metals at zero…
A sp2-sp3 hybrid carbon allotrope named HSH-carbon is proposed by the first-principles calculations. The structure of HSH-carbon can be regarded as a template polymerization of [1.1.1]propellane molecules in a hexagonal lattice, as well as,…
Organic-inorganic halide perovskite materials have emerged as attractive alternatives to conventional solar cell building blocks. Their high light absorption coefficients and long diffusion lengths suggest high power conversion efficiencies…