Band gap engineering in silicene: A theoretical study of density functional tight-binding theory

In this work, we performed first principles calculations based on self-consistent charge density functional tight-binding to investigate different mechanisms of band gap tuning of silicene. We optimized structures of silicene sheet, functionalized silicene with H, CH₃ and F groups and nanoribbons with the edge of zigzag and armchair. Then we calculated electronic properties of silicene, functionalized silicene under uniaxial elastic strain, silicene nanoribbons and silicene under external electrical fields. It is found that the bond length and buckling value for relaxed silicene is agreeable with experimental and other theoretical values. Our results show that the band gap opens by functionalization of silicene. Also, we found that the direct band gap at K point for silicene changed to the direct band gap at the gamma point. Also, the functionalized silicene band gap decrease with increasing of the strain. For all sizes of the zigzag silicene nanoribbons, the band gap is near zero, while an oscillating decay occurs for the band gap of the armchair nanoribbons with increasing the nanoribbons width. At finally, it can be seen that the external electric field can open the band gap of silicene. We found that by increasing the electric field magnitude the band gap increases.     

Silicene transistors——A review

Free standing silicene is a two-dimensional silicon monolayer with a buckled honeycomb lattice and a Dirac band structure. Ever since its first successful synthesis in the laboratory, silicene has been considered as an option for post-silicon electronics, as an alternative to graphene and other two-dimensional materials. Despite its theoretical high carrier mobility,the zero band gap characteristic makes pure silicene impossible to use directly as a field effect transistor(FET) operating at room temperature. Here, we first review the theoretical approaches to open a band gap in silicene without diminishing its excellent electronic properties and the corresponding simulations of silicene transistors based on an opened band gap.An all-metallic silicene FET without an opened band gap is also introduced. The two chief obstacles for realization of a silicene transistor are silicene's strong interaction with a metal template and its instability in air. In the final part, we briefly describe a recent experimental advance in fabrication of a proof-of-concept silicene device with Dirac ambipolar charge transport resembling a graphene FET, fabricated via a growth-transfer technique.     

Hydrogenated silicene based magnetic junction with improved tunneling magnetoresistance and spin-filtering efficiency

In this paper, hydrogenation is used for the generation of band gap in silicene and the hydrogenated silicene is then studied for its spintronic application. Upon hydrogenation, silicene transforms into a wide band gap material with a band gap of 3.32 eV. Parameters like magneto-resistance and spin-filtering efficiency of magnetic tunnel junction (MTJ) with CrO₂ as semi-metallic electrodes and hydrogenated silicene as scattering region are found to increase compared to pristine silicene as scattering region. The simulation results show that the magneto-resistance of hydrogenated silicene remains above 85% (higher than the pristine counterpart) for the entire bias range. In addition, the spin-filtering efficiency in hydrogenated silicene reaches a value as high as 96% whereas in case of pristine silicene it remains below 90% for the entire bias range.     

Quantitative analysis of the surface reconstruction induced band-gap in the Shockley state on monolayer systems on noble metals

One monolayer of Ag deposited on Cu(1 1 1) shows two kinds of characteristic reconstruction, depending on the conditions of the preparation: the incommensurate moiré structure appears for one monolayer prepared at 200 K whereas a monolayer deposited at room temperature (or higher) exhibits a quasi-commensurate triangular structure. By high-resolution ARUPS measurements on the triangular structure we find an opening of a gap in the Shockley state band, which is a signature of the super-lattice. On the other hand, no gap opening is observed on the moiré structure. In addition, we show that the Shockley state plays an important role in the adsorption process of rare gas atoms on these surfaces. ARUPS experiments on adsorbed Xe on 0.6 ML Ag/Cu(1 1 1) show clearly that the Xe atoms favor the adsorption on the Ag islands, before the Cu terraces will be covered at higher Xe exposure.     

Crystal structures and band gap characters of h-BN polytypes predicted by the dispersion corrected DFT and GW method

Geometry optimizations are performed for three polytypes of h-BN using density functional theory with dispersion correction for the van der Walls interaction. Quasiparticle band structure calculations are carried out to solve the controversy on band gap type of h-BN. Band energies are corrected by GW method. The h-BN with B_k structure has an indirect band gap of 5.840 eV. Two kinds of h-BN polytypes are shown to be mechanically stable and have quasi-direct band gap type.     

表面氢化双层硅烯的结构和电子性质

采用密度泛函理论(DFT)广义梯度近似GGA和HSB06方法研究了氢化双层硅烯(silicene)的结构和电子性质, 结果表明: 氢化后的双层硅烯可能存在三种稳定的构型, AA椅型、AB椅型和AA船型, 其中AA椅型和AB椅型结构最为稳定, 氢化后这三种稳定构型材料的性质由零带隙的半金属(semimetal)转变为禁带宽度分别为1.208, 1.437和1.111 eV 的间接带隙的半导体, 采用混合泛函HSB06计算修正得到的带隙分别为1.595, 1.785 和1.592 eV. 进一步分析了在双轴应变下氢化双层硅烯的带隙随应变的关系, 得到应变可以连续的调节材料的带隙宽度, 这些性质有可能应用于未来的纳米电子器件.     

Improved algorithm for image encryption based on stochastic geometric moiré and its application

A technique based on optical operations on moiré patterns for image encryption and decryption is developed. In this method, an image is encrypted by a stochastic geometric moiré pattern deformed according to the image reflectance map. The decryption is performed using pixel correlation algorithm in the encrypted image and the stochastic geometrical moiré pattern. The proposed technique has a number of advantages over existing encryption techniques based on moiré gratings. No original moiré grating can be reconstructed only from the encrypted image. Stochastic moiré grating can be deformed in any direction what is an important factor of encryption security. Finally, the quality of the decrypted image is much better compared to decryption methods based on the superposition of the regular and deformed moiré gratings. The proposed technique has a great potential, because the process is performed using computational algorithms based on optical operations and optical components are avoided.     

单层硅烯表面的CoPc分子吸附研究

由于低维材料表面上的单原子和分子具有丰富的物理化学性质,现已经成为量子器件及催化科学等领域的研究热点.单层硅烯在不同的衬底制备温度下,表现出丰富的超结构,这些超结构为实现有序的单原子或分子吸附提供了可靠的模板.利用原位硅烯薄膜制备,分子沉积,超高真空扫描隧道显微镜以及扫描隧道谱,本文研究了Ag(111)衬底上3种硅烯超结构((4×4),(■×■),(2■×2■))的电子态结构,表面功函数随超结构的变化,以及CoPc分子在这3种超结构硅烯上的吸附行为.研究结果表明,这3种超结构的硅烯具有类似的电子能带结构,且存在电子从Ag(111)衬底转移到硅烯上的可能性,从而导致硅烯的表面功函数增大,表面功函数在原子级尺度上的变化对分子的选择性吸附起着重要作用.此外,还观察到分子与硅烯的相互作用导致CoPc分子的电子结构发生对称性破缺.     

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.     

基于密度泛函理论下O和Na掺杂单层h-BN的电子结构性质和光学效应的分析

基于密度泛函理论的第一性原理方法研究了O、Na单掺杂及O和Na共掺杂单层h-BN的形成能、电子结构和光学性质.结果表明:单掺杂体系中,O掺杂N位置、Na掺杂B位置时,掺杂形成能最低;共掺杂体系中,O和Na邻位掺杂,掺杂形成能最低.与单层h-BN相比,引入杂质原子后的体系禁带宽度均减小,其中O掺杂为n型掺杂,Na掺杂为p型掺杂,而O和Na共掺h-BN体系为直接带隙材料,有利于提高载流子的迁移率.在光学性质方面,Na掺杂h-BN体系与O和Na共掺h-BN的静介电常数均增大,在低能区介电虚部和光吸收峰均发生红移,其中Na掺杂体系红移最为显著,极化能力最强.因此Na单掺和O和Na共掺有望增强单层h-BN的光催化能力,可扩展其在催化材料、光电器件等领域的应用.     

卤化硅烯结构、电子和光学性质的第一性原理研究

二维硅烯的商业用途通常受到其零带隙的抑制,限制了其在纳米电子和光电器件中的应用.利用基于密度泛函理论的第一性原理计算,单层硅烯的带隙通过卤原子的化学官能化被成功打开了,并综合分析了卤化对单层硅烯的结构,电子和光学性质的影响.研究结果表明卤化使结构变得扭曲,但保持了良好的稳定性.通过HSE06泛函,全功能化赋予硅烯1.390至2.123 eV的直接带隙.键合机理分析表明,卤原子与主体硅原子之间的键合主要是离子键.最后,光学性质计算表明,I-Si-I单层在光子频率为10.9 eV时达到最大光吸收,吸收值为122000 cm^-1,使其成为设计新型纳米电子和光电器件的有希望的候选材料.     

Strain and chirality effects on the mechanical and electronic properties of silicene and silicane under uniaxial tension

We present first principles theory calculations on the mechanical and electronic properties of silicene and silicane structure under uniaxial tensile strain along different directions. Chirality effect is more significant in the mechanical properties of silicene than those of silicane. Different failure mechanisms are identified. A small band gap (up to 0.8 eV) is developed from zero with silicene structure under uniaxial tension and vanishes before the structure reaches its in-plane ultimate strength. However, a pre-existing band gap (2.39 eV) exists with silicane structure and decreases to zero with the increasing tensile strain without chirality effects.     

Quantum spin Hall effect in silicene and two-dimensional germanium

We investigate the spin-orbit opened energy gap and the band topology in recently synthesized silicene as well as two-dimensional low-buckled honeycomb structures of germanium using first-principles calculations. We demonstrate that silicene with topologically nontrivial electronic structures can realize the quantum spin Hall effect (QSHE) by exploiting adiabatic continuity and the direct calculation of the Z(2) topological invariant. We predict that the QSHE can be observed in an experimentally accessible low temperature regime in silicene with the spin-orbit band gap of 1.55 meV, much higher than that of graphene. Furthermore, we find that the gap will increase to 2.9 meV under certain pressure strain. Finally, we also study germanium with a similar low-buckled stable structure, and predict that spin-orbit coupling opens a band gap of 23.9 meV, much higher than the liquid nitrogen temperature.     

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.     

Ab-initio study of electronic properties of Si(C) honeycomb structures

In this work, the electronic structures of pure and concentrated graphene and Silicene have been studied by performing first-principles pseudo potential plane-wave calculations. The concentrated structures have been obtained by the substitution of Si(C) atoms in the graphene (silicene), respectively. Firstly, the calculations are performed for pure graphene and continued for its concentrations. The concentrated graphene is obtained by substitution of Si atoms (with: 12.5, 25, 37.5 and 50 mol percentage) at different positions in the unit cell of graphene. Similar to graphene, the same calculations are performed for pure silicene as well as for silicene after substitution of C atoms. We have modeled the lattice constant, the band structure and its directivity, while the position and mole fractions of the substituted atoms are changed in the unit cell of the studied compound. Our results showed that: the total energy, the density of States (DOS), the charge density (CD), the opening of the band gap and its directivity are strongly dependent both on the position and mole fraction of the substituted Si(C) atoms. As an interesting result, we found an indirect open band gap, as large as 2.53 eV for silicon doped graphene. Also, it was found that both the elemental concentration and unit cell geometry could offer remarkable advantages for band splitting and band gap opening in these graphene like structures, which have known as ideal structures with many promising potential applications in the electronic, optoelectronic and spintronic.     

相移阴影莫尔基于迭代LSM拟合

相移阴影莫尔技术相位高度存在着非线性关系,无法在全场获得均匀相移,因而致使经典的相移算法不能得到精确解.对此,提出了一种基于最小方差迭代的相移阴影莫尔技术,该技术通过垂直光栅面等间距移动光栅来产生相移,但光栅移动距离可不采用固定值,所以相移过程灵活|使用在高度解调过程中确定的逐点相移增量来抽取精确的测量相位,实现了相移阴影莫尔技术中固有的相位高度非线性误差补偿.结果表明,该方法可通过干涉图计算光栅的移动量,具有相移器的自标定特性.     

CO2 capture by Li‐functionalized silicene

CO₂ capture and storage technology is of key importance to reduce the greenhouse effect. By its large surface area and sp³ hybridization, Li‐functionalized silicene is demonstrated to be a promising CO₂ absorbent that is stable up to at least 500 K and has a very high storage capacity of 28.6 mol/kg (55.7 wt%). The adsorption energy of CO₂ on Li‐functionalized silicene is enhanced as compared to pristine silicene, to attain an almost ideal value that still facilitates easy release. In addition, the band gap is found to change sensitively with the CO₂ coverage. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)     

Image hiding based on time-averaging moiré

Image hiding based on optical time-averaging moiré technique is presented in this paper. It is a new visual decoding scheme when the secret image is embedded into a moiré grating and can be interpreted by a naked eye only when the image is harmonically oscillated in a predefined direction. The secret image is visualized at strictly defined amplitude of oscillation. Computational and experimental examples are used to demonstrate the functionality of the method.     

Band Gap Modulation by Two-Dimensional h-BN Nanostructure

Physics of the Solid State - Two-dimensional hexagonal boron nitride (h-BN) as a graphene-like material was investigated due to its impending applications in electronics. The h-BN band gap Eg as an...     

Formulation of moiré fringes based on spatial averaging

The use of moiré technique in measurements often involves locating the position of moiré fringe and in some cases determining its profile. Due to intensity fluctuation in the fringe pattern, these measurements are accompanied by some errors. It is possible to define a smoothed version of the original fringe pattern and then formulate the related subject in accordance with the characteristics of this new pattern. This procedure reduces these types of errors and gives a well-defined profile of the fringes. In this paper a formulation of moiré phenomenon based on spatial averaging is presented which, without ignoring any of frequencies, leads to a smooth profile.