褶皱状蜂窝结构的单层二维材料研究进展

以石墨烯为代表的二维材料具有新颖的物理特性和潜在的应用前景.但石墨烯的零带隙限制了它在半导体器件中的应用,寻找新的半导体型替代材料成为当前的一个研究热点.作为黑磷的单层,磷烯具有褶皱状蜂窝结构.它具有可调直接带隙、高载流子迁移率和面内各向异性等独特的性质,引起了人们的广泛关注.磷烯的发现开辟了Ⅴ族二维单层材料的研究领域.本文首先着重介绍具有黑磷结构的五种单元素二维材料(氮、磷、砷、锑和铋)的结构、合成和物理性质.其次,讨论了一些类黑磷结构的二元二维材料,包括Ⅳ-Ⅵ族化合物、Ⅴ-Ⅴ族化合物.这些材料具有独特的晶体对称性,通过改变结构以及维度可以实现对性质的调控.最后指出了一些当前需要解决的问题,并对这些二维半导体材料未来可能的应用前景进行了展望.     

二维黑磷的光学性质

黑磷是继石墨烯、过渡金属硫族化合物(TMDCs)之后又一个备受关注的二维材料.黑磷从单层到块材都是直接带隙半导体,且带隙从单层的1.7 eV一直随着层数的增加而减小,到块材则变为0.3 eV,涵盖了可见光到中红外波段,恰好填补了石墨烯和过渡金属硫族化合物的带隙在该波段的空白.同时,黑磷还具有很高的载流子迁移率、良好的调控性、面内各向异性等优异特性,很快便引起了人们广泛的研究兴趣.本论文主要介绍了当前有关二维黑磷光学性质方面的研究进展,包括黑磷的本征光学性质,如带间跃迁吸收、激子、光致发光、光学性质的稳定性;外界微扰,如应变、电场等对黑磷光学性质的影响;最后做了总结与展望.希望本文对黑磷光学性质研究的综述,能够引起对黑磷研究的更广泛兴趣.     

磷烯基二维范德瓦尔斯异质结的理论表征

本文基于单层黑磷和蓝磷,理论设计出二维范德瓦尔斯异质结、能带结构、态密度、Bader电荷布局、电荷密度差分图及光吸收谱等,计算结果表明它是典型的第二型异质结,有利于光生载流子分离,且可见光捕获能力显著增强.内禀的界面极化电场能有效阻止光生电子-空穴的复合.表明磷烯基二维范德瓦尔斯异质结是一类性能优异的光解水催化剂.     

二维纳米材料黑磷的光电特性研究进展

二维(2D)黑磷(BP)是一种新兴的带隙可调节的层状材料,它的带隙恰好介于石墨烯和过渡金属硫族化合物(TMDs)之间。自从二维黑磷这种新型的材料被发现以来,由于其独特的层状结构及光电特性,受到了广大研究者的关注。值得注意的是,黑磷具有优异的非线性效应,是一种极具潜力的非线性光学材料。本文概述了二维黑磷的制备方法,重点综述了黑磷独特的光电特性以及它在光电器件中的应用。在本文的最后,对黑磷的应用前景和一些现阶段亟待解决的问题作了简单的讨论。     

磷烯基二维范德瓦尔斯异质结的理论表征（英文）

本文基于单层黑磷和蓝磷,理论设计出二维范德瓦尔斯异质结、能带结构、态密度、Bader电荷布局、电荷密度差分图及光吸收谱等,计算结果表明它是典型的第二型异质结,有利于光生载流子分离,且可见光捕获能力显著增强.内禀的界面极化电场能有效阻止光生电子-空穴的复合.表明磷烯基二维范德瓦尔斯异质结是一类性能优异的光解水催化剂.     

超高真空条件下分子束外延生长的单层二维原子晶体材料的研究进展

二维原子晶体材料具有与石墨烯相似的晶格结构和物理性质,为纳米尺度器件的科学研究提供了广阔的平台.研究这些二维原子晶体材料,一方面有望弥补石墨烯零能隙的不足;另一方面继续发掘它们的特殊性质,有望拓宽二维原子晶体材料的应用领域.本文综述了近几年在超高真空条件下利用分子束外延生长技术制备的各种类石墨烯单层二维原子晶体材料,其中包括单元素二维原子晶体材料(硅烯、锗烯、锡烯、硼烯、铪烯、磷烯、锑烯、铋烯)和双元素二维原子晶体材料(六方氮化硼、过渡金属二硫化物、硒化铜、碲化银等).通过扫描隧道显微镜、低能电子衍射等实验手段并结合第一性原理计算,对二维原子晶体材料的原子结构、能带结构、电学特性等方面进行了介绍.这些二维原子晶体材料所展现出的优异的物理特性,使其在未来电学器件方面具有广阔的应用前景.最后总结了单层二维原子晶体材料领域可能面临的问题,同时对二维原子晶体材料的研究方向进行了展望.     

超细0.4nm直径单壁碳管的光学特性

由于纳米碳管的优异机械特性及其丰富多采的光学和电学特性，它自1991年被发现以来一直受到科学家的青睐，纳米碳管研究已成为当今世界上发展最迅速，竞争最激烈的科学前沿领域之一。怎样才能把纳米碳管做得更细小，尺寸更均匀以及如何使众多的纳米碳管排列规整，一直是纳米碳管研究中的难题。我们利用多孔的沸石晶体作为载体，首次成功地研制出了尺寸均一，排列规整的超细单壁纳米碳管，这些超细纳米碳管具有独特的性能，低温下（＜20K）甚至呈现出前所未有的一维超导现象。详细介绍了这些超细单壁纳米碳管的制备过程，并着重介绍其在可见光区的光吸收，光发射以及二次谱波的倍频特性。     

光子晶体的光学特性与近场光学测量表征

光子晶体具有独特而优异的光学特性及广泛的应用前景。介绍了光子晶体的概念、应用、发展,着重讨论了光子晶体的光子禁带、光子局域以及其它光学特性。从近场光学的原理和实验技术出发阐述了近场光学测量表征光子晶体的方法,对于光子晶体的研究具有重要的意义。     

层数调控磷烯能带与光学性质的研究

近年来,黑磷作为兼具石墨烯和过渡金属硫化物之长的新型二维材料而倍受关注.本文基于密度泛函理论,研究了不同厚度黑磷的电子结构与光学性质.结果表明,黑磷的性质与其厚度密切相关,可通过厚度调整实现能带与光学性质的可调控性.层间相互作用导致费米能级附近价带和导带的劈裂,是造成黑磷带隙随层数减小的根本原因.黒磷的静态折射率和静态反射率的大小均随层数的增大有增大的趋势,并且各层黑磷的反射峰均位于紫外光波段.黑磷对光的吸收涵盖了可见光到紫外光区域,对光的损失范围小于4eV.本文基于能带图和分波态密度图,从电子跃迁的角度分析了黑磷各项光学性质的变化情况,旨在为黑磷的带隙及光学性质层数可调控性提供理论依据.     

基于纳米光学等离子晶体的新型纳米光子学器件的发展

通过设计合适的纳米表面等离子结构,纳米光学等离子晶体具有光场增强效应,能调控近场范围内的光场分布,可用来设计新型的纳米光子学器件。介绍了纳米光学等离子晶体的原理、结构特点、制作工艺和纳米光子学器件的设计方法,对纳米光学等离子晶体和普通光子晶体做了比较。归纳了纳米光学等离子晶体的物理机制、光学特征,描述并分析了波长选择性场增强效应和束流效应等。给出几种基于纳米光学等离子晶体的纳米光子学器件应用实例。     

Spin dependent electronic transport properties of zigzag black phosphorene nanojunctions induced by H,Li, O,Co asymmetric edge saturations

Two-dimensional (2D) material of few-layer black phosphorus (BP) has recently attracted extensive interest owing to its tunable band gap and high carrier mobility. We investigate the electronic transport properties of zigzag black phosphorene nanoribbons (ZBPNRs) with asymmetric H, Li, O and Co edge saturations by employing the density functional theory in combination with the non-equilibrium Green's function. The computational results forecast that different types of saturated atoms at both edge of ribbons mainly contribute to the electronic transport properties of molecular junctions. The metal edge saturation of Co atom is used to the one edge of ZBPNR which can induce an identical electronic transport property. Interestingly, the negative differential resistance (NDR) phenomena can be observed in our proposed ZBPNR junctions with an analysis of internal physical mechanism. Our theoretical results could support the possibility of potential applications to design 2D electronic devices based on the material of BP in future.     

SiP monolayers: New 2D structures of group IV–V compounds for visible-light photohydrolytic catalysts

Because of graphene and phosphorene, two-dimensional (2D) layered materials of group IV and group V elements arouse great interest. However, group IV–V monolayers have not received due attention. In this work, three types of SiP monolayers were computationally designed to explore their electronic structure and optical properties. Computations confirm the stability of these monolayers, which are all indirect-bandgap semiconductors with bandgaps in the range 1.38–2.21 eV. The bandgaps straddle the redox potentials of water at pH = 0, indicating the potential of the monolayers for use as watersplitting photocatalysts. The computed optical properties demonstrate that certain monolayers of SiP 2D materials are absorbers of visible light and would serve as good candidates for optoelectronic devices.     

Recent Advances in the Study of Phosphorene and its Nanostructures

Phosphorene, a single layer of black phosphorus, has attracted considerable attention recently due to its intriguing structures and fascinating electronic properties. In particular, its remarkable properties, such as high charge carrier mobility, direct band-gap semiconducting characteristics, and strong anisotropies in electro-optical and thermo-mechanical properties, etc., are opening up brand-new opportunities for its applications in nanoelectronics, optoelectronics, sensors, energy conversion, and advanced engineering materials, etc. In this article, we present recent advances in the study of phosphorene and its derivatives (nanoribbons, nanotubes, fullerenes, and heterostructures) with special emphasis on structures, morphologies, properties (electronic, optical, magnetic, thermal, mechanical), and applications (transistors, phonon detectors, digital circuits, sensors, thermoelectric materials, Li-ion batteries). In addition, routes for modifying these properties by physical and chemical functionalization, defect engineering, strain engineering, and electric fields are discussed. Our intent is to present a state-of-the-art view in this fast-evolving field, with a balanced theoretical and experimental perspective.     

Electronic and optical properties of black phosphorus doped with Au,Sn and I atoms

In this study, the electronic and the optical properties of monolayer black phosphorus (BP) doped with Gold (Au), Tin (Sn) and Iodine (I) atoms have been investigated by the density-functional theory (DFT) method. In the calculations, the electronic and the optical properties of monolayer BP have been substantially changed with doping. Monolayer BP has a narrow bandgap as 0.85 eV, BP doped with these atoms, results in a metallic behaviour and nearly spin gapless band gap behaviour. The dielectric constant of BP which shows anisotropic optical properties due to different edge states as zigzag and armchair has been changed with doping especially with Au.     

Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies

The recently discovered two-dimensional(2D) layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material. In this article, we review the recent advances in numerical studies of the thermal properties of monolayer phosphorene and phosphorene-based heterostructures. We first briefly review the commonly used first-principles and molecular dynamics(MD) approaches to evaluate the thermal conductivity and interfacial thermal resistance of 2D phosphorene. Principles of different steady-state and transient MD techniques have been elaborated on in detail. Next, we discuss the anisotropic thermal transport of phosphorene in zigzag and armchair chiral directions. Subsequently, the in-plane and cross-plane thermal transport in phosphorene-based heterostructures such as phosphorene/silicon and phosphorene/graphene is summarized. Finally, the numerical research in the field of thermal transport in 2D phosphorene is highlighted along with our perspective of potentials and opportunities of 2D phosphorenes in electronic applications such as photodetectors, field-effect transistors, lithium ion batteries, sodium ion batteries, and thermoelectric devices.     

稀土Gd掺杂新型二维材料磷烯改性研究

本文采用第一性原理赝势平面波法, 计算并分析了稀土Gd掺杂磷烯的物理结构、电子结构、磁性以及光学性质. 计算表明: 在掺杂原子Gd附近引起了磷烯物理结构上的变化. 能带数量明显增多变密, 带隙变窄由0.921eV变为0.578eV. 同时, 由于Gd原子的4f和5d轨道电子两种自旋取向分布具有不对称性, 给体系引入了强磁性, 计算得到的自旋磁矩为7.470B. 磷烯材料的复介电函数是各向异性的, 同时可以得出磷烯材料在其它光学性质方面也是各向异性的. Gd掺杂后使材料的介电性能增强. 在紫外光的能量范围内, 不同极化方向上的反射率和损失函数的峰值降低, 说明Gd的掺入使材料对紫外光的敏感度有所减弱. 希望以上研究结果能为新型二维材料磷烯在光电和稀磁半导体材料的设计与开发方面提供理论依据.     

Strain Effects on Properties of Phosphorene and Phosphorene Nanoribbons: a DFT and Tight Binding Study

We perform comprehensive density functional theory calculations of strain effect on electronic structure of black phosphorus(BP) and on BP nanoribbons. Both uniaxial and biaxial strain are applied, and the dramatic change of BP's band structure is observed. Under 0-8% uniaxial strain, the band gap can be modulated in the range of 0.55-1.06 eV, and a direct-indirect band gap transition causes strain over 4% in the y direction. Under 0-8% biaxial strain, the band gap can be modulated in the range of 0.35-1.09 eV, and the band gap maintains directly.Applying strain to BP nanoribbon, the band gap value reduces or enlarges markedly either zigzag nanoribbon or armchair nanoribbon. Analyzing the orbital composition and using a tight-binding model we ascribe this band gap behavior to the competition between effects of different bond lengths on band gap. These results would enhance our understanding on strain effects on properties of BP and phosphorene nanoribbon.     

Surface adsorption studies of benzyl bromide and bromobenzyl cyanide vapours on black phosphorene nanosheets – a first-principles perception

In this research, two-dimensional material, black-phosphorene nanosheets (Black-PNS) have been deployed as a sensing substrate for detecting two tear gas molecules, namely, benzyl bromide and bromobenzyl cyanide. The stability of black phosphorene sheet structure can be ensured by observing its formation energy, which is found to have ?3.895?eV/atom. Besides, the semiconducting nature of Black-PNS reinforces that it can be a potential base material to get deployed as a chemical sensor. The deviations in the density of states are noticed upon adsorption of benzyl bromide and bromobenzyl cyanide molecules on black phosphorene nanosheets. The energy of adsorption, energy gap variation and Bader charge transfer analysis are intended to investigate the assimilation properties of benzyl bromide and bromobenzyl cyanide on Black-PNS. The final results exhibit the possibility of using Black-PNS as a nanosensor substrate for lachrymator agents such as benzyl bromide and bromobenzyl cyanide.     

Synthesis of Highly Stable One-Dimensional Black Phosphorus/h-BN Heterostructures:A Novel Flexible Electronic Platform

Layered black phosphorus(BP) has recently emerged as a promising semiconductor because of its tunable band gap,high carrier mobility and strongly in-plane anisotropic properties.One-dimensional(1 D) BP materials are attractive for applications in electronic and thermal devices,owing to their tailored charge and phonon transports along certain orientations.However,the fabrication of 1 D BP materials still remains elusive thus far.We herein report the successful synthesis and characterization of nanotube-like BP for the first time by a selective composite with hexagonal boron nitride(h-BN) nanotubes under high pressure and high temperature conditions.The produced 1 D BP/h-BN composites possess flexible diameter,length and thickness by adjusting the experimental synthesis parameters.Interestingly,it is important to notice that the stability of our BP sample has been significantly improved under the formation of heterostructures,which can actively promote their commercial applications.Our experimental work,together with first-principles calculations,presents a new scalable strategy of designing 1 D tube-like BP/h-BN heterostructures that are promising candidates for flexible and high efficiency electronic platform.