相关论文: Prediction of Silicon-Based Layered Structures for…
Computational searching and screening of new functional materials exploiting earth abundant elements can accelerate developments of their energy applications. Based on a state-of-the-art materials search algorithm and ab initio…
Group IV and V monolayers are very crucial 2D materials for their high carrier mobilities, tunable band gaps, and optical linear dichroism. Very recently, a novel group IV-V binary compound, Sn2Bi, has been synthesized on silicon substrate,…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded.…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
Light element based two dimensional (2D) materials are promising photocatalysts for hydrogen production via water splitting. Boron oxide (BO) is a recently synthesized 2D monolayer which has yet to be thoroughly explored for its potential…
Layered two-dimensional (2D) materials display great potential for a range of applications, particularly in electronics. We report the large-scale synthesis of thin films of platinum diselenide (PtSe2), a thus far scarcely investigated…
Controlling a thickness dependence of electronic properties for two-dimensional (2d) materials is among primary goals for their large-scale applications. Herein, employing a first-principles computational approach, we predict that Si…
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…
Two-dimensional (2D) materials with large band gaps and strong and tunable second-harmonic generation (SHG) coefficients play an important role in the miniaturization of deep-ultraviolet (DUV) nonlinear optical (NLO) devices. Despite the…
In hydrogenated amorphous silicon oxide (a-SiO:H) films, incorporation of oxygen enhances optical gap due to a large number of St-O-Si bond formation, which lies deep into valence band states. An induction effect of this Si-O on other bonds…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…
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 studied the effects of oxygen on hydrogenated amorphous/crystalline silicon films in terms of their structural and optical properties. Different hydrogenated silicon oxide (SiO:H) and silicon (Si:H) films are fabricated between…
Two-dimensional (2D) layered semiconductors with both ultrawide bandgap and strong second harmonic generation (SHG) are essential for expanding the nonlinear optical (NLO) applications to deep-ultraviolet (DUV) region in nanoscale.…
We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials Sn$_n$P$_2$O$_{5+n}$ (n=2, 3, 4, 5) and a previously unreported compound, SnP$_2$O$_6$…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Geometrical confinement effect in exfoliated sheets of layered materials leads to significant evolution of energy dispersion with decreasing layer thickness. Molybdenum disulphide (MoS2) was recently found to exhibit indirect to direct gap…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…