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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$^3$…
Beta-phase Ga2O3 has emerged as a promising candidate for a wide range of device applications, including power electronic devices, radio-frequency devices and solar-blind photodetectors. The wide bandgap energy and the predicted high…
Modern semiconductor materials are increasingly used in multidisciplinary systems demonstrating cross-interactions between mechanical strains and electronic potentials, which gives rise to ubiquitous applications in high sensitivity,…
A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…
Topological insulators (TIs) are a class of materials characterized by an insulting bulk and high mobility topologically protected surface states, making them promising candidates for future optoelectronic and quantum devices. Although…
Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily.…
The transition from insulator to conductor can be achieved in some materials but requires modification of both the arrangement of atoms and their electronic configurations. This is often achieved by doping. Here we reveal a mechanism the…
The Cu-doped topological insulator Bi$_2$Se$_3$ has recently been found to undergo a superconducting transition upon cooling, raising the possibilities that it is the first known "topological superconductor" or realizes a novel non-Abelian…
Broadband spectrum detectors exhibit great promise in fields such as multispectral imaging and optical communications. Despite significant progress, challenges like materials instability, complex manufacturing process and high costs still…
Thin film junctions and bilayers of the doped topological insulator $\rm Bi_2Se_3$ and the s-wave superconductor NbN were found to exhibit conductance spectra with prominent zero bias and coherence peaks. Various tunneling models with…
The incorporation of dilute concentrations of bismuth (Bi) into traditional III V alloys leads to significant reduction in bandgap energy, making InSbBi is a promising candidate for long wavelength infrared photodetection sensors due to its…
The enhanced photocatalytic performance of doped graphene(GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the…
Perovskite (CH3NH3PbI3) solar cells have made significant advances recently. In this paper, we propose a bilayer heterojunction solar cell comprised of a perovskite layer combining with a IV-VI group semiconductor layer, which can give a…
We demonstrate experimentally a chemical codoping approach that would simultaneously narrow the band gap and control the band edge positions of oxide semiconductors. Using TiO2 as an example, we show that a sequential doping scheme with…
Third-generation photovoltaic (PV) materials combine many advantageous properties, including a high optical absorption together with a large charge carrier mobility, facilitated by small effective masses. Halide perovskites (ABX3, where X…
Oxides containing metals or metalloids from the {\it p}-block of the periodic table ({\it e.g.}, In, Sn, Sb, Pb, Bi) are of technological interest as transparent conductors and light absorbers for solar energy conversion due to the…
In this work, using a hybrid density functional theory (DFT) based calculation, we propose a new two-dimensional (2D) B-C-N material, $g-B_{3}C_{2}N_{3}$, with the promising prospect of metal-free photocatalysis. A comprehensive…
Diamond silicon (Si) is the leading material in current solar cell market. However, diamond Si is an indirect band gap semiconductor with a large energy difference (2.4 eV) between the direct gap and the indirect gap, which makes it an…
We have investigated the optimally doped tri-layer cuprate Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+\delta}$ (Bi2223) by angle-resolved photoemission spectroscopy, and observed energy bands and Fermi surfaces originated from the outer and inner…
We present the concept and experimental realization of polarization-induced bulk electron doping in III-V nitride semiconductors. By exploiting the large polarization charges in the III-V nitrides, we are able to create wide slabs of high…