Related papers: Helium Incorporation Stabilized Direct-gap Silicid…
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…
Strong spin-orbit coupling and relatively weak hyperfine interactions make germanium hole spin qubits a promising candidate for semiconductor quantum processors. The two-dimensional hole gas structure of strained Ge quantum wells serves as…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
We report the synthesis and characterization of a Si-based ternary semiconductor Mg$_3$Si$_2$Te$_6$, which exhibits a quasi-two-dimensional structure, where the trigonal Mg$_2$Si$_2$Te$_6$ layers are separated by Mg ions.…
The electronic properties of ABX3 (A = Cs, CH3NH3, NH2CHNH2; B = Sn, Pb; X = Cl, Br, I) type compounds in the cubic phase are systematically studied using the first-principles calculations. We find that these compounds have direct band gaps…
For potential applications in spintronics and quantum computing, it is desirable to place a quantum spin Hall insulator [i.e., a 2D topological insulator (TI)] on a substrate while maintaining a large energy gap. Here, we demonstrate a…
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…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
On basis of the first principle calculation we show that a crystalline structure of silicon, as a novel allotrope with nanotubular holes along two perpendicular directions, is stable. The calculations on geometrical and electronic…
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new types of He-bearing compounds, MgHe and MgnHe (n = 6, 8, 10,…
We have developed an unifying tight-binding Hamiltonian that can account for the electronic properties of recently proposed Si-based nanostructures, namely, Si graphene-like sheets and Si nanotubes. We considered the $sp^3s^*$ and $sp^{3}$…
Two dimensional (2D) semiconducting light absorbers, have recently considered as promising components to improve the efficiency in the photocatalytic hydrogen production via water splitting. In this work, by employing density functional…
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…
Perovskite-inspired materials have emerged as promising candidates for both outdoor and indoor photovoltaic applications owing to their favorable optoelectronic properties and reduced toxicity. Here, we employ the experimentally realized…
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…
Two-dimensional (2D) InSe and WS$_2$ exhibit promising characteristics for optoelectronic and photoelectrochemical applications, e.g. photodetection and photocatalytic water splitting. However, both of them have poor absorption of visible…
Nanostructures, especially of silicon, are of paramount importance for new generation solar cell applications. The key material requirements for solar cells are good electrical conductivity, confinement of excitons, and a tunable band-gap…
Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical and mechanical properties. However, the band gaps of most 2D materials reported are smaller than 2.0 eV, which greatly…
Halide double perovskites have recently been proposed as potential environmentally friendly alternatives to organic group and lead based hybrid halide perovskites. In particular, Cs2BiAgX6 have been synthesized and found to exhibit tunable…