硅烯:一种新型的二维狄拉克电子材料

要硅烯是单原子层的硅薄膜,其结构与石墨烯类似,由于其奇特的物理性质特别是狄拉克—费米特性,在近年来引起了人们的关注。文章简要介绍了硅烯这一全新的二维体系在实验上的一些进展,包括实现硅烯在表面上的外延生长,重构的结构表征和相变,狄拉克电子特性的证实,以及可能具有的超导转变等。     

硅烯：一种新型的二维狄拉克电子材料

硅烯是单原子层的硅薄膜,其结构与石墨烯类似,由于其奇特的物理性质特别是狄拉克—费米特性,在近年来引起了人们的关注。文章简要介绍了硅烯这一全新的二维体系在实验上的一些进展,包括实现硅烯在表面上的外延生长,重构的结构表征和相变,狄拉克电子特性的证实,以及可能具有的超导转变等。     

硅烯的化学功能化

硅烯是一种零能隙的狄拉克费米子材料,对其能带结构的有效调控进而打开带隙是硅烯进一步器件化的基础.而化学功能化是调控二维材料的结构和电子性质的一种有效方法.本文简要介绍了近几年在硅烯的化学功能化方面取得的进展,主要包括硅烯的氢化、氧化、氯化以及其他几种可能的化学修饰方法.     

硅中δ掺杂的新进展

δ掺杂Ｓｉ材料是一种新型半导体材料，它是利用杂质工程和能带工程的结合来调节半导体的性质的。它的许多物质为低维半导体系统的研究开辟了一个新领域，同时正是这些物理特性使得该材料在硅基光电子晶件，电子器件研制中具有广阔的应用前景，文章介绍了硅中δ掺杂方面的研究新进展。     

掺杂浓度对硅锥阴极特性的影响

基于漂移扩散模型和量子理论中的WKB方法,用数值模拟方法分析了材料掺杂浓度对硅锥阴极场致发射特性及工作状态的影响,结果表明,硅锥阴极单纯的场致发射IemitE特性受硅材料掺杂浓度的影响很小.但低掺杂硅锥阴极顶端的电位随发射电流增大而明显上升.锥体上电位变化可以等效为一个与锥体形状与掺杂相关的串联电阻的作用,这一电阻对单尖发射电流有负反馈作用.另外,在常规的工作状态下,硅锥阴级的温升并不严重.这些结果可以作为硅锥阴极设计的参考. 关键词： 硅 掺杂 场致发射     

石墨烯的结构、性能及潜在应用

石墨烯是一种二维零带隙半金属材料,近年来受到学术界和工业界的广泛关注。文章将石墨烯合成方法分为固、液、气三类并分别加以讨论,介绍了石墨烯的结构和缺陷特征及其电、光、热、力学等性能。石墨烯的应用研究主要集中在电学、力学、选择性分离膜、基底和生长衬底等方面。     

应力对硅烯上锂吸附的影响

本文采用基于密度泛函理论的第一性原理平面波赝势方法研究了双轴应力作用下锂原子吸附硅烯的结构及其稳定性. 计算结果表明,在拉应力和一定的压应力作用下,锂吸附的硅烯体系基本保持原有的结构. 而当更大的压应力作用时,硅烯产生了向锂原子方向凸起的结构变化,所得到的体系的总能也有明显地下降. 本文通过对各种应力下的硅烯声子谱的计算,分析了在压应力作用下锂吸附的硅烯结构不稳定的原因. 关键词： 硅烯 应力 第一性原理 声子谱     

掺杂硅烯吸附CO分子的第一性原理研究

硅烯具有独特的电子、光学、热学、力学以及量子特性,在电子器件、电极材料、储氢材料、催化剂和气体传感器等领域有巨大的潜在应用价值.本文采用基于密度泛函理论的第一性原理计算方法,利用Materials Studio软件中的CASTEP程序包对硅烯与CO分子之间的吸附行为进行了研究.重点研究了硅烯掺杂方式、CO分子吸附构型及硅烯空位缺陷浓度对CO分子吸附的影响,研究结果表明：1)空位缺陷硅烯对CO分子的吸附能力最强;2)碳原子垂直朝向空位缺陷硅烯更有利于CO分子的吸附;3)硅烯对CO分子的吸附能力随其空位浓度的增加显著增强;4)空位硅烯向CO分子转移电荷,电荷转移量与二者的吸附作用强弱呈正相关.该研究可为硅烯基CO气体传感器的设计提供理论指导.     

磷烯的研究进展与展望

黑磷晶体的单原子层结构被定义为磷烯，它具有独特的褶皱形态和一些区别于其它二维晶体材料的特性，如可调控的直接带隙，高开关比，高载流子迁移率以及优异的光学饱和吸收特性等，使其在纳米电子和纳米光学领域具有潜在应用价值.此外，蓝磷烯被理论计算所预测，它是黑磷烯的一种同素异形体，具有许多类似黑磷烯的优异特性.本文主要介绍了当前两种构型磷烯的研究进展，包括黑/蓝磷烯各自的晶体结构、制备方法、物理特性和稳定性；最后对目前磷烯研究中存在的问题与挑战提出了一些见解和展望.     

氧掺杂对钠在石墨烯上吸附性能的影响

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯(P-graphene)和氧掺杂的石墨烯(O-graphene)吸附钠原子的吸附能、电荷密度、态密度以及储存量.结果表明,两种石墨烯中,钠原子的最佳吸附位置都是H位. O-graphene对钠原子的吸附能是-4.347 eV,比P-graphene对钠原子的吸附能(-0.71 eV)低很多. O-graphene中钠原子与氧原子和碳原子发生轨道杂化,P-graphene中没有杂化现象. O-graphene能够吸附10个钠原子,较P-graphene多.因此,O-graphene更适合储钠.     

Morse parameters for the interaction of metals with graphene and silicene

We present Morse parameters for the interaction of graphene and silicene surfaces with the atoms of practically important metals Ni, Ag, and Li. The parameters' values are derived from the dispersion corrected density functional calculations. Two possible cases of $s{p}^2$-hybridized C/Si atoms in the unbroken graphene/silicene sheets and sp-hybridized atoms near the vacancies are considered. Proposed Morse parameters' sets reproduce binding energies, bond lengths and oscillation frequencies of metal atoms adsorbed on the hollow positions over the rings of C₆₀ and Si₆₀ fullerenes. They also reproduce well the same quantities for the substituted C₅₉M and Si₅₉M fullerenes (M?=?Ni, Ag, Li).     

Electronic and magnetic properties of silicene nanoflakes by first-principles calculations

The geometric, electronic, and magnetic properties of silicene nanoflakes (SiNFs) and corresponding two-dimensional (2D) framework assembled by SiNFs are studied by first-principles calculations. We find that the hexagonal SiNFs exhibit semiconducting behavior, while the triangular SiNFs is magnetic. Although the triangular SiNFs linked directly is antiferromagnetic, the system linked with an odd-number Si chains can exhibit ferromagnetic (FM) behavior, which is ascribed to anti-parallel spin rule on Si atoms, consistent with the Lieb–Mattis criterion. More interestingly, the 2D framework composed of triangular SiNFs linked by a Si atom shows a half-metallic character with an integer magnetic moment. These results provide a better understanding for silicene-based nanoflakes, and expect to pave an avenue to assemble FM silicon materials in spintronics.     

Physics and chemistry of silicene nano-ribbons

We review our recent discovery of silicene in the form of silicon nano-ribbons epitaxially grown on silver (1 1 0) or (1 0 0) surfaces, which paves the way for the growth of graphene-like sheets. We further draw some perspectives for this unique novel material upon mild hydrogenation.     

Field-modulated low-energy electronic and optical properties of armchair silicene nanoribbons

The tight-binding model including spin–orbit coupling is used to study electronic and optical properties of armchair silicene nanoribbons (ASiNRs) in electric fields. Perpendicular electric field monotonically increases band-gap, the DOS, and absorption frequency and strength. It does not change spin-degeneracy, edge-states, and optical selection rule. However, parallel electric field strongly modulates energy dispersions resulting in oscillatory band-gaps, shift in edge-states, and destruction of spin-degeneracy. It induces more transition channels and constructs new selection rules that exhibits richer optical spectra. Modulations of electronic and optical properties of ASiNRs have strong dependence on the direction of electric field and nanoribbon's geometry.     

Effects of the edge shape and the width on the structural and electronic properties of silicene nanoribbons

Under the generalized gradient approximation (GGA), the structural and electronic properties are studied for H-terminated silicene nanoribbons (SiNRs) with either zigzag edge (ZSiNRs) or armchair edge (ASiNRs) by using the first-principles projector-augmented wave potential within the density function theory (DFT) framework. The results show that the length of the Si-H bond is always 1.50 Å, but the edge Si-Si bonds are shorter than the inner ones with identical orientation, implying a contraction relaxation of edge Si atoms. An edge state appears at the Fermi level E_F in broader ZSiNRs, but does not appear in all ASiNRs due to their dimer Si-Si bond at edge. With increasing width of ASiNRs, the direct band gaps exhibit not only an oscillation behavior, but also a periodic feature of Δ_3n > Δ_3n+1 > Δ_3n+2 for a certain integer n. The charge density contours analysis shows that the Si-H bond is an ionic bond due to a relative larger electronegativity of H atom. However, all kinds of the Si-Si bonds display a typical covalent bonding feature, although their strength depends on not only the bond orientation but also the bond position. That is, the larger deviation of the Si-Si bond orientation from the nanoribbon axis as well as the closer of the Si-Si bond to the nanoribbon edge, the stronger strength of the Si-Si bond. Besides the contraction of the nanoribbon is mainly in its width direction especially near edge, the addition contribution from the terminated H atoms may be the other reason.     

Quantum capacitance in monolayers of silicene and related buckled materials

Silicene and related buckled materials are distinct from both the conventional two dimensional electron gas and the famous graphene due to strong spin orbit coupling and the buckled structure. These materials have potential to overcome limitations encountered for graphene, in particular the zero band gap and weak spin orbit coupling. We present a theoretical realization of quantum capacitance which has advantages over the scattering problems of traditional transport measurements. We derive and discuss quantum capacitance as a function of the Fermi energy and temperature taking into account electron–hole puddles through a Gaussian broadening distribution. Our predicted results are very exciting and pave the way for future spintronic and valleytronic devices.     

First-principles studies of the hydrogenation effects in silicene sheets

Using density functional theory (DFT) with both the generalized gradient approximation (GGA) and hybrid functionals, we have investigated the structural, electronic and magnetic properties of a two-dimensional hydrogenated silicon-based material. The compounds, i.e. silicene, full- and half-hydrogenated silicene, are studied and their properties are compared. Our results suggest that silicene is a gapless semimetal. The coverage and arrangement of the absorbed hydrogen atoms on silicene influence significantly the characteristics of the resulting band structures, such as the direct/indirect band gaps or metallic/semiconducting features. Moreover, it is interesting to see that half-hydrogenated silicene with chair-like structure is shown to be a ferromagnetic semiconductor.     

A first principle calculation of electronic and dielectric properties of electrically gated low-buckled mono and bilayer silicene

The structural, electronic and dielectric properties of mono and bilayer buckled silicene sheets are investigated using density functional theory. A comparison of stabilities, electronic structure and effect of external electric field are investigated for AA and AB-stacked bilayer silicene. It has been found that there are no excitations of electrons i.e. plasmons at low energies for out-of-plane polarization. While for AB-stacked bilayer silicene 1.48 eV plasmons for in-plane polarization is found, a lower value compared to 2.16 eV plasmons for monolayer silicene. Inter-band transitions and plasmons in both bilayer and monolayer silicene are found relatively at lower energies than graphene. The calculations suggest that the band gap can be opened up and varied over a wide range by applying external electric field for bilayer silicene. In infra-red region imaginary part of dielectric function for AB-stacked buckled bilayer silicene shows a broad structure peak in the range of 75–270 meV compared to a short structure peak at 70 meV for monolayer silicene and no structure peaks for AA-stacked bilayer silicene. On application of external electric field the peaks are found to be blue-shifted in infra-red region. With the help of imaginary part of dielectric function and electron energy loss function effort has been made to understand possible interband transitions in both buckled bilayer silicene and monolayer silicene.     

Electric and optical properties modulations of armchair silicene nanoribbons by transverse electric fields

Under the influence of the external transverse electric fields, the effective mass and optical properties of armchair-edge silicene nanoribbons (ASiNRs) are investigated using the first-principles based on density functional theory (DFT). The results show that, comparing without the external transverse electric fields, the band gaps decrease monotonously, and the effective masses of the electrons and holes change non-monotonously with the absolute value of the electric fields, respectively. The total density of states (DOS) shows that, under the external electric fields, 9-ASiNR exhibits p-type semiconductor characters. Because of the obvious difference of the imaginary parts between the//x and//y directions, 9-ASiNR shows an optical anisotropy. In//x direction, the peaks of the dielectric function have evident red shift which are all associated with the electrons transition between Si 3p orbit and Si 3p, 3s orbits.