Dielectric loss and electromagnetic absorption performance study of 1T/2H-MoS2/Mo2S3 nanocomposites with different ratios

High dielectric loss materials have an important application in electromagnetic (EM) absorption fields. In this paper, the ternary nanocomposites: 1T/2H-MoS₂/Mo₂S₃ with heterogeneous interfaces are synthesized by hydrothermal method. XRD, XPS, FTIR, SEM, and TEM measurements are applied to study the structure, morphology, and composition. The frequency spectra of complex permittivity (ε_r-f) are measured in 2–18 GHz by vector network analyzer. The results show that the nanocomposites have higher dielectric loss angle tangents than the reported 2H-MoS₂ absorbers. Based on the ε_r-f spectra, the reflection loss-frequency curves ($RL-f$) are simulated at given thicknesses. An effective absorption bandwidth of 5.2 GHz (12.8–18 GHz) and a $RL$ peak of −29.49 dB are achieved in a thin thickness of 1.62 mm, which are comparable to the reported 2H-MoS₂ absorbers with complex composition, showing that the 1T/2H-MoS₂/Mo₂S₃ nanocomposites have great application potential as an EM wave absorber in the K_u band.     

Ce掺杂CrSi2电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法，对未掺杂及Ce掺杂CrSi2的电子结构和光学性质进行理论计算。计算结果表明，未掺杂CrSi2是间接带隙半导体，其禁带宽度为0.392 eV，掺杂Ce元素，仍然是间接半导体，带隙宽度下降为0.031eV。未掺杂CrSi2在费米能级附近主要由Cr-5d、Si-3p态贡献。Ce掺杂后在费米能级附近主要由Cr-5d轨道，Ce-4f轨道，C-2p，Si-3p轨道贡献，掺杂后电导率提高。未掺杂CrSi2有两个介电峰，掺杂后，只有一个介电峰。未掺杂CrSi2，在能量为6.008处吸收系数达到最大值，掺杂后在能量为5.009eV处，吸收系数达到最大值。     

Theoretical study on the catalytic properties of single-atom catalyst stabilised on silicon-doped graphene sheets

ABSTRACT

The stable configurations, electronic structures and catalytic activities of single-atom metal catalyst anchored silicon-doped graphene sheets (3Si-graphene-M, M?=?Ni and Pd) are investigated by using density functional theory calculations. Firstly, the adsorption stability and electronic property of different gas reactants (O₂, CO, 2CO, CO/O₂) on 3Si-graphene-M substrates are comparably analysed. It is found that the coadsorption of O₂/CO or 2CO molecules is more stable than that of the isolated O₂ or CO molecule. Meanwhile, the adsorbed species on 3Si-graphene-Ni sheet are more stable than those on the 3Si-graphene-Pd sheet. Secondly, the possible CO oxidation reactions on the 3Si-graphene-M are investigated through Eley–Rideal (ER), Langmuir–Hinshelwood (LH) and new termolecular Eley–Rideal (TER) mechanisms. Compared with the LH and TER mechanisms, the interaction between 2CO and O₂ molecules (O₂?+?CO → CO₃, CO₃?+?CO → 2CO₂) through ER reactions (< 0.2?eV) are an energetically more favourable. These results provide important reference for understanding the catalytic mechanism for CO oxidation on graphene-based catalyst.     

La单掺4H-SiC电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法，对未掺杂及La掺杂4H-SiC的电子结构和光学性质进行理论计算。计算结果表明，未掺杂4C-SiC其禁带宽度为2.257 eV。La掺杂后带隙宽度下降为1.1143eV，导带最低点为G点，价带最高点为F点，是P型间接半导体。掺杂La原子在价带的低能区间贡献比较大，而对价带的高能区和导带的贡献比较小。未掺杂4H-SiC在光子能量为6.25 eV时，出现一个介电峰，这是由于价带电子向导带电子跃迁产生。而La掺杂后，出现3个介电峰，分别对应的光子能量为0.47eV、2.67eV、6.21eV，前两个介电峰是由于价带电子向杂质能级跃迁产生，第三个介电峰是由于价带电子向导带电子跃迁产生。La掺杂后4H-SiC变成负介电半导体材料。未掺杂4h-SiC的静态介电常数为2.01，La掺杂的静态常数为12.01。     

LiB6Si: An indirect band gap semiconductor

Using first-principle calculations, mechanical properties, electronic structure, and Raman spectra of LiB₆Si structure were investigated. The band structures calculated by GGA-PBE and HSE06 methods reveal that LiB₆Si is an indirect band gap semiconductor. The band gap estimated by HSE06 method is about 2.24 eV, which is in good agreement with that of experimental value 2.27 eV. The calculated tensile stress-strain curves of LiB₆Si reveal that [010] direction is the cleavage direction under tensile strains. The calculated Raman spectra of LiB₆Si are also in good agreement with that of measured. The position of the band gap may provide a basis for further photocatalysis research on LiB₆Si.     

Electronic transport on graphene armchair-edge nanoribbons with Fermi velocity and potential barriers

The transport properties of Dirac fermions through armchair-edge graphene nanoribbons (AGNRs) with a single and double rectangular Fermi velocity $v_F$ and electrostatic potential U barriers is investigated. We employ a transfer matrix method (TMM) to compute the transmission coefficient of the full set of propagating mode which is used to obtain the conductance and Fano factor spectra for both metallic and semiconducting nanoribbons. We show that a reduced Fermi velocity within the barrier region can partially suppress the backscattering resulting from the electrostatic potential. In a double barrier structure, the emergence of high-order transmitting modes is shown to substantially reduce the Fano factor in the spectral region around U. These results indicate that the simultaneous tuning of $v_F$ and U in barrier regions can be explored to control the electronic transport in graphene-based nanoelectronics structures.     

Field-induced spin-polarized electronic and optical properties of armchair stanene nanoribbons

Electronic and optical properties of armchair stanene nanoribbons are studied within the $s{p}^3$ tight-binding model including spin-orbit coupling in the presence of in-plane electric field. Electric field strongly modulates energy dispersions leading to a zero-gap transition, shift in edge-states, and exhibition of spin-splitting states. Then, the complex dielectric functions in the long wavelength limit is calculated from the gradient approximation. More field-induced transition channels exhibit richer optical spectra which further reveal spin-polarized feature at low frequency. Prominent plasmons in loss spectra come from π–σ mixing orbital. The plasmon peak frequency and height are tuned by field strength. Also, the threshold plasmon frequency linearly decreases as electric field increases and it vanishes at critical field. The reflectance exhibits oscillatory behaviors and shows dip structures with sharp plasmon edge, undergoing a red-shift with increasing field. The calculated results fully show that field-modulations of electronic and optical properties strongly depend on nanoribbon's geometry.     

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

The electronic and adsorption properties of the pristine, Al-, Ga-, and Ge-doped BN nanotubes interacted with 5-fluorouracil molecule (5-FU) were theoretically investigated in the gas phase using the B3LYP density functional theory (DFT) calculations. It was found that the adsorption behavior of 5FU molecule on the pristine (8, 0) and (5, 5) BNNTs are electrostatic in nature. In contrast, the 5FU molecule (O-side) implies strong adsorption on the metal-doped BNNTs. Our results indicate that the Ga-doped presents high sensitivity and strong adsorption with the 5-FU molecule than the Al- and Ge-doped BNNTs. Therefore, it can be introduced as a carrier for drug delivery applications.     

Graphdiyne-actinyl complexes as potential catalytic materials: A DFT perspective from their structural,bonding, electronic and redox properties

Versatile graphdiyne (GDY) substrate has been modified by numerous transition metals and resulting composites showed excellent photo/electro-catalytic performance. However, GDY materials modified by actinides that are stockpiled waste product due to large-scale use in nuclear industry, are particularly scarce and remains great challenge. To deeply understand the structural properties, GDY complexating actinyl (An^mO₂)ⁿ⁺ (An = U, Np, Pu; m = VI, V) species with its atomistic pore was investigated by relativistic density functional theory (DFT). The GDY pore was found suitable to hold actinyl species, by forming organometallic AnC dative bonds. This chemical coupling interaction was further confirmed by quantum theory of atoms-in-molecule and electronic structure calculations. The GDY-uranyl(V), for instance, shows a π(UC) bonding HOMO, which is anticipated to improve electron transfer between ligand and metal. Orbital structures and compositions of complexes suggest their implication towards catalysis, which were further corroborated by calculations on redox potentials of GDY-actinyl complexes. Hence, our results show the potential applications of GDY complexating actinyl species towards novel catalytic surfaces.     

Ce掺杂6H-SiC电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的第一性原理计算方法,对未掺杂及Ce掺杂6H-SiC的电子结构和光学性质进行理论计算.计算结果表明,未掺杂6H-SiC是间接带隙半导体,其禁带宽度为2.045 eV,掺杂Ce元素,带隙宽度下降为0.812 eV.未掺杂6H-SiC在价带的低能区,Si-3s、C-2s电子轨道对态密度的贡献较大,在价带的高能区,主要是由Si-3p、Si-3s、C-2p态组成.掺杂后Ce原子的4f轨道主要贡献在导带部分,掺杂后电导率提高.未掺杂时,只有一个介电峰,是价带电子跃迁到导带电子所致,掺杂后有两个介电峰,第一个介电峰是由于导带电子跃迁到Ce原子4f轨道上产生,第二个峰是价带电子向导带电子跃迁产生.未掺杂6H-SiC,在能量为10.31 eV处吸收系数达到最大值,掺杂后在能量为6.57 eV处,吸收系数达到最大值.