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排序方式: 共有5559条查询结果,搜索用时 15 毫秒
1.
Qing-Yang Fan Nan Wu Shuai-Ming Chen Li Jiang Wei Zhang Xin-Hai Yu Si-Ning Yun 《理论物理通讯》2021,73(12):125701
A new boron nitride polymorph, P213 BN (space group: P213), is investigated by first-principles calculations, including its structural properties, stability, elastic properties, anisotropy and electronic properties. It is found that the new boron nitride polymorph P213 BN is mechanically, dynamically and thermodynamically stable. The bulk modulus (B), shear modulus (G) and Young's modulus of P213 BN are 91 GPa, 41 GPa and 107 GPa, respectively, all of which are larger than that of Y carbon and TY carbon. By comparing with c-BN, the Young's modulus, shear modulus and Poisson's ratio of P213 BN show tiny anisotropy in the (001), (010), (100) and (111) planes. At the same time, in contrast with most boron nitride polymorphs, P213 BN is a semiconductor material with a smaller band gap of 1.826 eV. The Debye temperature and the anisotropic sound velocities of P213 BN are also investigated in this work. 相似文献
2.
采用基于密度泛函理论的第一性原理赝势平面波方法对Sc、Ce单掺和共掺后CrSi2的几何结构、电子结构、复介电函数、吸收系数和光电导率进行了计算。结果表明:Sc、Ce掺杂CrSi2的晶格常数增大,带隙变小。本征CrSi2的带隙为0.386 eV,Sc、Ce单掺及共掺CrSi2的禁带宽度分别减小至0.245 eV、0.232 eV、0.198 eV,费米能级均向低能区移动进入价带。由于Sc的3d态电子和Ce的4f态电子的影响,Sc、Ce掺杂的CrSi2在导带下方出现了杂质能级。掺杂后的CrSi2介电函数虚部第一介电峰峰值增加且向低能方向移动,说明Sc、Ce掺杂使得CrSi2在低能区的光跃迁强度增强,Sc-Ce共掺时更明显。Sc、Ce掺杂的CrSi2吸收边在低能方向发生红移,在能量大于21.6 eV特别是在位于31.3 eV的较高能量附近,本征CrSi2几乎不吸收光子,Sc单掺和Sc-Ce共掺CrSi2吸收光子的能力有所增强,并在E=31.3 eV附近形成了第二吸收峰。说明掺杂Sc、Ce改善了CrSi2对红外和较高能区光子的吸收。在小于3.91 eV的低能区掺杂后的CrSi2光电导率增加。在20.01 eV<E<34.21 eV时,本征CrSi2光电导率为零,但Sc、Ce掺杂后的体系不为零,掺杂拓宽了CrSi2的光响应范围。研究结果为CrSi2基光电器件的应用与设计提供了理论依据。 相似文献
3.
新兴社会化商务社会中人与人之间的高交互性及推荐信息的海量化和高动态性,对平台分析消费者感知信任提出了新的挑战。然而,对推荐信息进行聚类难以体现消费者主观性及主体间关系。本文将感知推荐信任聚类问题转化为复合网络划分问题,将主观逻辑方法与基于Normal矩阵的谱平分方法相结合构建社会化商务中消费者感知推荐信任的聚类方法。首先,将推荐信息转化为感知推荐信任,然后,从社交网络中抽取感知推荐信任相似度与关系亲密度网络,并构建Normal矩阵用谱平分方法进行划分。最后,通过多组仿真实验证明了该方法的实用性和有效性。该方法能够为社会化商务中消费者信任的分析提供新视角,为平台制定精准化营销策略提供支持。 相似文献
4.
First-principles study of structural and opto-electronic characteristics of ultra-thin amorphous carbon films 下载免费PDF全文
Most amorphous carbon(a-C)applications require films with ultra-thin thicknesses;however,the electronic structure and opto-electronic characteristics of such films remain unclear so far.To address this issue,we developed a theoretical model based on the density functional theory and molecular dynamic simulations,in order to calculate the electronic structure and opto-electronic characteristics of the ultra-thin a-C films at different densities and temperatures.Temperature was found to have a weak influence over the resulting electronic structure and opto-electronic characteristics,whereas density had a significant influence on these aspects.The volume fraction of sp3 bonding increased with density,whereas that of sp2 bonding initially increased,reached a peak value of 2.52 g/cm3,and then decreased rapidly.Moreover,the extinction coefficients of the ultra-thin a-C films were found to be density-sensitive in the long-wavelength regime.This implies that switching the volume ratio of sp2 to sp3 bonding can effectively alter the transmittances of ultra-thin a-C films,and this can serve as a novel approach toward photonic memory applications.Nevertheless,the electrical resistivity of the ultra-thin a-C films appeared independent of temperature.This implicitly indicates that the electrical switching behavior of a-C films previously utilized for non-volatile storage applications is likely due to an electrically induced effect and not a purely thermal consequence. 相似文献
5.
Determination of the surface states from the ultrafast electronic states in a thermoelectric material 下载免费PDF全文
We reveal the electronic structure in Yb Cd2Sb2,a thermoelectric material,by angle-resolved photoemission spectroscopy(ARPES)and time-resolved ARPES(tr ARPES).Specifically,three bulk bands at the vicinity of the Fermi level are evidenced near the Brillouin zone center,consistent with the density functional theory(DFT)calculation.It is interesting that the spin-unpolarized bulk bands respond unexpectedly to right-and left-handed circularly polarized probe.In addition,a hole band of surface states,which is not sensitive to the polarization of the probe beam and is not expected from the DFT calculation,is identified.We find that the non-equilibrium quasiparticle recovery rate is much smaller in the surface states than that of the bulk states.Our results demonstrate that the surface states can be distinguished from the bulk ones from a view of time scale in the nonequilibrium physics. 相似文献
6.
基于密度泛函理论计算了本征缺陷时二维CuI的光电特性,分析了能带结构以及复介电函数.本征2D CuI的带隙值为1.56 eV,为直接带隙半导体;I和Cu缺陷的引入使2D CuI的带隙值小,Cu缺陷的引入并未改变2D CuI的带隙方式,而I缺陷的引入使2D CuI变为间接带隙半导体.光学性质计算结果表明本征2D CuI的静介电函数为2.47, I缺陷的引入对2D CuI的静介电函数影响较小,但是在Cu缺陷时2D CuI的静介电函数急剧增大. 相似文献
7.
WS2由于其优异的物理和光电性质引起了广泛关注。本研究基于第一性原理计算方法,探索了本征单层WS2及不同浓度W原子替位钇(Y)掺杂WS2的电子结构和光学特性。结果表明本征单层WS2为带隙1.814 eV的直接带隙半导体。进行4%浓度(原子数分数)的Y原子掺杂后,带隙减小为1.508 eV,依旧保持着直接带隙的特性,随着Y掺杂浓度的不断增大,掺杂WS2带隙进一步减小,当浓度达到25%时,能带结构转变为0.658 eV的间接带隙,WS2表现出磁性。适量浓度的掺杂可以提高材料的导电性能,且掺杂浓度增大时,体系依旧保持着透明性并且在红外光和可见光区对光子的吸收能力、材料的介电性能都有着显著提高。本文为WS2二维材料相关光电器件的研究提供了理论依据。 相似文献
8.
Stefan Sutorius Dr. David van Gerven Dr. Selina Olthof Dr. Bertold Rasche Dr. Jörn Bruns 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(22):e202200004
(SO4)-rich silicate analogue borosulfates are able to stabilise cationic cluster-like and chain-like aggregates. Single crystals of [Au3Cl4][B(S2O7)2] and [Au2Cl4][B(S2O7)2](SO3) were obtained by solvothermal reaction with SO3, and the electronic properties were investigated by means of density functional theory–based calculations. [Au3Cl4][B(S2O7)2] exhibits a cluster-like cation, and the cationic gold-chloride strands in [Au2Cl4][B(S2O7)2](SO3) are found to resemble one-dimensional metallic wires. This is confirmed by polarisation microscopy. 相似文献
9.
Longbin Xian Dr. Nanlin Zhang Zufu Luo Xiaolin Zhang Chonglin Yuan Prof. Dr. Xiuting Li 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(64):e202201682
The electronic structure of quantum dots (QDs) including band edges and possible trap states is an important physical property for optoelectronic applications. The reliable determination of the energy levels of QDs remains a big challenge. Herein we employ cyclic voltammetry (CV) to determine the energy levels of three types of ZnO QDs with different surface ligands. Coupled with spectroscopic techniques, it is found that the onset potential of the first reductive wave is likely related to the conduction band edges while the first oxidative wave originates from the trap states. The determined specific energy levels in CV further demonstrates that the ZnO QDs without surface ligands mainly have oxygen interstitial defects whilst the ZnO QDs covered with ligands contain oxygen vacancies. The present electrochemical method offers a powerful and effective way to determine the energy levels of wide bandgap ZnO QDs, which will boost their device performance. 相似文献
10.
Yandong Guo 《中国物理 B》2022,31(12):127201-127201
Controlling the spin transport at the single-molecule level, especially without the use of ferromagnetic contacts, becomes a focus of research in spintronics. Inspired by the progress on atomic-level molecular synthesis, through first-principles calculations, we investigate the spin-dependent electronic transport of graphene nanoflakes with side-bonded functional groups, contacted by atomic carbon chain electrodes. It is found that, by rotating the functional group, the spin polarization of the transmission at the Fermi level could be switched between completely polarized and unpolarized states. Moreover, the transition between spin-up and spin-down polarized states can also be achieved, operating as a dual-spin filter. Further analysis shows that, it is the spin-dependent shift of density of states, caused by the rotation, that triggers the shift of transmission peaks, and then results in the variation of spin polarization. Such a feature is found to be robust to the length of the nanoflake and the electrode material, showing great application potential. Those findings may throw light on the development of spintronic devices. 相似文献