单轴压力下Ge2X2Te5(X=Sb,Bi)薄膜拓扑相变的第一性原理研究

随着拓扑绝缘体的发现, 材料拓扑物性的研究成为凝聚态物理研究的热点领域. 本文基于第一性原理计算, 研究了化合物Ge₂X₂Te₅ (X=Sb, Bi) 的块体结构和二维单层和双层薄膜结构的拓扑物性, 以及单双层薄膜在垂直方向单轴压力下的拓扑量子相变. 研究发现, A型原子序列排列的这两种化合物都是拓扑绝缘体, 其单层薄膜都是普通金属, 而双层薄膜都是拓扑金属, 单层和双层薄膜在单轴加压过程中都没有发生拓扑量子相变; 这两种化合物的B型原子序列的晶体是普通绝缘体, 其所对应的薄膜, Ge₂Sb₂Te₅单层是普通金属, 双层薄膜和Ge₂Bi₂Te₅的单层和双层薄膜均为普通绝缘体, 但是在单轴加压过程中B 型原子序列所对应的单层和双层薄膜都转变为拓扑金属.     

石墨烯-六方氮化硼面内异质结构的扫描隧道显微学研究

石墨烯-六方氮化硼面内异质结构因可调控石墨烯的能带结构而受到广泛关注. 本文介绍了在超高真空体系内, 利用两步生长法在两类对石墨烯分别有强和弱电子掺杂的基底, 即Rh(111)和Ir(111)上制备石墨烯-六方氮化硼单原子层异质结构. 通过扫描隧道显微镜及扫描隧道谱对这两种材料的形貌和电子结构进行研究发现: 石墨烯和六方氮化硼倾向于拼接生长形成单层的异质结构, 而非形成各自分立的畴区; 在拼接边界处, 石墨烯和六方氮化硼原子结构连续无缺陷; 拼接边界多为锯齿形型, 该实验结果与密度泛函理论计算结果相符合; 拼接界面处的石墨烯和六方氮化硼分别具有各自本征的电子结构, 六方氮化硼对石墨烯未产生电子掺杂效应.     

Bi(110)薄膜在NbSe_2衬底上的扫描隧道显微镜研究

二维拓扑绝缘体因其特殊的能带结构带来的新奇物理性质,成为近年来凝聚态物理的研究热点.尤其是在引入超导电性之后,二维拓扑绝缘体中可能存在马约拉纳费米子(Majorana fermion),因此在量子计算方面具有重大应用前景.在Bi(111)薄膜被证实为二维拓扑绝缘体之后, Bi(110)薄膜引起了广泛关注,然而其拓扑性质还存在争议.本文利用分子束外延技术在室温低生长速率环境下成功制备出了高质量的单晶Bi(110)薄膜.通过扫描隧道显微镜测量发现,薄膜以约8个原子层厚度为分界,从双层生长转变为单层生长模式.结合隧道谱测量发现,在NbSe_2衬底上生长的Bi(110)薄膜因为近邻效应而具有明显的超导性质,但并未显示出拓扑边缘态的存在.此外,对薄膜中特殊的量子阱态现象也进行了讨论.     

石墨烯莫尔超晶格的晶格弛豫与衬底效应

当两个晶格常数不同或具有相对转角的二维材料叠加在一起时,可形成莫尔超晶格结构,其电学性质对层间堆垛方式、旋转角度和衬底具有很强的依赖性.例如,双层石墨烯的旋转角度减小到一系列特定的值(魔角)时,体系的费米面附近出现平带,电子-电子相互作用显著增强,出现莫特绝缘体和非常规超导量子物态.对于具有长周期性的莫尔超晶格体系,层间相互作用所引起的晶格弛豫会使原子偏离其平衡位置而发生重构.本文主要围绕晶格自发弛豫和衬底对石墨烯莫尔超晶格物性的影响展开综述.从理论和实验的角度出发,阐述旋转双层石墨烯、旋转三层石墨烯、以及石墨烯与六方氮化硼堆垛异质结等体系中自发弛豫对其能带结构和物理性质的影响.最后,对二维莫尔超晶格体系的研究现状进行总结和展望.     

铜箔上生长的六角氮化硼薄膜的扫描隧道显微镜研究

利用扫描隧道显微镜研究了采用化学气相沉积法在铜箔表面生长出的高质量的六角氮化硼薄膜. 大范围的扫描隧道显微镜图像显示出该薄膜具有原子级平整的表面, 而扫描隧道谱则显示, 扫描隧道显微镜图像反映出的是该薄膜样品的隧穿势垒空间分布. 极低偏压的扫描隧道显微镜图像呈现了氮化硼薄膜表面的六角蜂窝周期性原子排列, 而高偏压的扫描隧道显微镜图像则呈现出无序和有序排列区域共存的电子调制图案. 该调制图案并非源于氮化硼薄膜和铜箔衬底的面内晶格失配, 而极有可能来源于两者界面处的氢、硼和/或氮原子在铜箔表面的吸附所导致的隧穿势垒的局域空间分布.     

铁磁绝缘体间的极薄Bi2Se3薄膜的相变研究

研究一个极薄三维拓扑绝缘体Bi₂Se₃薄膜处于两个铁磁绝缘体层之间, 其铁磁层的磁化方向都处于竖直平面, 系统拓扑性质随磁化方向夹角的变化. 从表面态电子低能有效哈密顿量出发计算系统的Chern 数, 和运用一个具有Armchair边界的单层六角晶格带的紧束缚模型模拟系统的体能带和边缘态, 来确定系统所处的拓扑相. 发现两个铁磁层的磁化方式从平行转到反平行的某一临界角度, 系统经历从反常量子霍尔相到普通绝缘相的转变.     

B/N掺杂对双层石墨烯电子特性影响的第一性原理研究

利用平面波超软赝势方法研究了B/N原子单掺杂和共掺杂对双层石墨烯电子特性的影响.对掺杂双层石墨烯进行结构优化,并计算了能带结构、态密度、分波态密度等.分析表明,层间范德瓦尔斯相互作用对双层石墨烯的电子特性有比较明显的影响;B/N原子单掺杂分别对应p型和n型掺杂,会使掺杂片层的能带平移,使得体系能带结构产生较大分裂;双层掺杂的石墨烯能带结构与掺杂原子的相对位置和距离有关,对电子特性有明显的调控作用.其中特别有意义的是,B/N双层共掺杂在不同位置情况下会得到金属性或禁带宽度约为0.3 eV的半导体能带.     

氧、硫掺杂六方氮化硼单层的第一性原理计算

采用基于密度泛函理论和投影缀加平面波的第一性原理计算方法, 研究了六方氮化硼单层(h-BN)中的氮原子缺陷(V_N)、氧原子取代氮原子(O_N)和硫原子取代氮原子(S_N)时的几何结构、磁性性质和电子结构.研究发现, V_N和O_N体系形变较小, 而S_N体系形变较大; h-BN本身无磁矩, 但具有N缺陷或者掺杂后总磁矩都是1 μ_B; 同时给出了态密度和能带结构.利用掺杂体系的局域对称性和分子轨道理论解释了相关结果, 尤其是杂质能级和磁矩的产生. 关键词： 六方BN单层 第一性原理计算 密度泛函理论 分子轨道理论     

V族元素掺杂的单层二维铁电α-In2Se3中的带隙异常增大现象

基于第一性原理密度泛函理论计算, 我们探索了 V 族元素(P,As 和Sb) 掺杂的单层二维铁电α-In2Se3 的电子结构. 由于本征的α-In2Se3 中存在两个不等价的In 原子层,V 族元素掺杂在不同的In 原子层会表现出不同的能带结构, 对于带隙变化尤为明显. 当掺杂元素位于α-In2Se3 的四面体配位的In 原子层时, 其带隙相比于本征的单层α-In2Se3 的带隙明显增大, 这与通常半导体或绝缘体中杂质掺杂的物理图像相反. 利用α-In2Se3 的铁电特性, V族元素掺杂的单层α-In2Se3 的带隙可以通过施加外电场翻转α-In2Se3 电极化的方向来调控. 这项工作为在二维材料中构建具有不同电子性质的非易失双态提供了一种实际有效的方法.     

氮化硼纳米片的电子结构和自旋调控

单层氮化硼纳米材料具有与石墨烯相似的原子排列方式, 但是由于硼原子和氮原子之间的电荷转移, 两种材料的电子特性具有较大的差异. 本文采用Hubbard模型和量子力学第一性原理计算相结合的方法研究了具有氢原子饱和的锯齿型边界的三角形氮化硼纳米片(Nanoflake) 的电子结构, 发现：与相应的石墨烯纳米片不同, 出现在氮化硼纳米片费米能级附近的零能态(zero-energy-states)要么被电子完全占据, 要么是全空的, 表现出自旋简并的特点; 通过对氮化硼纳米片进行电子(或空穴)掺杂可以有效地调控"零能态"上的电子占据, 进而对氮化硼纳米片的自旋进行调控. 这将为氮化硼纳米材料在自旋电子学等领域的应用提供重要的理论依据. 关键词： 氮化硼纳米片 电子结构调控 Hubbard 模型 量子力学第一性原理     

Faraday rotations,ellipticity, and circular dichroism in magneto-optical spectrum of moiré superlattices

We study the magneto-optical conductivity of a number of van der Waals heterostructures, namely, twisted bilayer graphene, AB-AB and AB-BA stacked twisted double bilayer graphene and monolayer graphene and AB-stacked bilayer graphene on hexagonal boron nitride. As the magnetic field increases, the absorption spectrum exhibits a self-similar recursive pattern reflecting the fractal nature of the energy spectrum. Whilst twisted bilayer graphene displays only weak circular dichroism, the other four structures display strong circular dichroism with monolayer graphene and AB-stacked bilayer graphene on hexagonal boron nitride being particularly pronounced owing to strong inversion symmetry breaking properties of the hexagonal boron nitride layer. As the left and right circularly polarized light interact with these structures differently, plane-polarized incident light undergoes a Faraday rotation and gains an ellipticity when transmitted. The size of the respective angles is on the order of a degree.     

高温高压下立方氮化硼和六方氮化硼的结构、力学、热力学、电学以及光学性质的第一性原理研究

本文采用基于密度泛函理论的第一性原理平面波赝势和局域密度近似方法,优化了立方和六方氮化硼的几何结构,系统地研究了零温高压下立方和六方氮化硼的几何结构、力学、电学以及光学性质.结构与力学性质研究表明:立方氮化硼的结构更加稳定,两种结构的氮化硼均表现出一定的脆性,而六方氮化硼的热稳定性则相对较差;电学性质研究表明:立方氮化硼和六方氮化硼均为间接带隙半导体,且立方氮化硼比六方氮化硼局域性更强;光学性质结果显示:立方氮化硼和六方氮化硼对入射光的通过性都很好,在高能区立方氮化硼对入射光的表现更加敏感.此外,还研究了高温高压下立方氮化硼的热力学性质,并得到其热膨胀系数、热容、德拜温度和格林艾森系数随温度和压力的变化关系.本文的理论研究阐述了高压下立方氮化硼和六方氮化硼的相关性质,为今后的实验研究提供了比较可靠的理论依据.     

Surface properties of cubic boron nitride thin films

Studying the surface properties of cubic boron nitride (c-BN) thin films is very important to making it clear that its formation mechanism and application. In this paper, c-BN thin films were deposited on Si substrates by radio frequency sputter. The influence of working gas pressure on the formation of cBN thin film was studied. The surface of c-BN films was analyzed by X-ray photoelectron spectroscopy (XPS), and the results showed that the surface of c-BN thin films contained C and O elements besides B and N. Value of N/B of c-BN thin films that contained cubic phase of boron nitride was very close to 1. The calculation based on XPS showed that the thickness of hexagonal boron nitride (h-BN) on the surface of c-BN films is approximately 0.8 nm.     

Formation,structure, and properties of “welded” <Emphasis Type="Italic">h</Emphasis>-BN/graphene compounds

Structures of h-BN/graphene with holes where atoms at the edges are bonded to each other by sp² hybridized C–B and C–N bonds and form continuous junctions from layer to layer with topological defects inside holes have been considered. Their formation, as well as the moiré-type stable atomic structure of such compounds (with different rotation angles of graphene with respect to the hexagonal boron nitride monolayer) with closed hexagonal holes in the AA centers of packing of the moiré superlattice, has been studied. The stability, as well as the electronic and mechanical properties, of such bilayer BN/graphene nanomeshes has been analyzed within electron density functional theory. It has been shown that they have semiconducting properties. Their electronic band structures and mechanical characteristics differ from the respective properties of separate monolayer nanomeshes with the same geometry and arrangement of holes.     

立方氮化硼薄膜的最新研究进展

立方氮化硼(cBN)作为一种在自然界中并不存在的人造材料具有优异的理化特性. 在超硬刀具、高温电子器件和光学保护膜等领域有着广泛的应用前景,已经成为材料科学的研究热点之一. 但是气相生长高质量cBN薄膜仍然还有许多难点需要攻克. 在综述近几年cBN薄膜研究所取得的一些突破性进展后,结合研究现状提出今后可能的主要研究方向. 关键词： 立方氮化硼薄膜 压缩应力 异质外延 掺杂     

外场调控下硼磷烯量子点的电子结构和光学性质研究

采用紧束缚近似方法对锯齿状六边形硼磷烯量子点在平面电场和垂直磁场调控下的电子结构和光学性质进行了研究. 研究表明,硼磷烯量子点作为直接带隙半导体,在无外加电场和磁场作用时,能隙不随尺寸的改变而变化. 在平面电场调控下,能隙随电场强度的增加逐渐减小直至消失,平面电场方向几乎不会对硼磷烯量子点体系产生影响, 且随量子点尺寸的增大,能隙消失所需电场强度逐渐减小. 在垂直磁场调控下,表现为体态的能级在磁场作用下形成朗道能级,而能隙边缘处的朗道能级近似为一个平带,不随磁通量的改变而变化,态密度主要分布于朗道能级处. 另外,垂直磁场作用下的光吸收主要是由朗道能级之间的跃迁引起的.     

STRESS ANALYSIS IN CUBIC BORON NITRIDE FILMS BY X-RAY DIFFRACTION USING sin2 ψ METHOD

The boron nitride (BN) films containing cubic boron nitride (c-BN) and hexagonal boron nitride (h-BN) were prepared by radio frequency a ssisted thermal filament chemical vapor deposition. The stress and strain in BN films were investigated by X-ray diffraction analysis using the sin² ψ method. The results showed that both c-BN and h-BN in the same film have similar values of elastic strain, however, the compressive stress in c-BN is much greater than that in h-BN for the same film. Both stress and strain gradually decre ased with the increase of substrate temperature (T_s). The effective stress in the films calculated by the effective stress model increased with the increase of T_s. Furthermore, the dependence of effective stress in the films on T_s was also investigated.     

Pulsed laser deposition of hexagonal and cubic boron nitride films

Hexagonal and cubic boron nitride films are deposited by pulsed laser ablation from a boron nitride and a boron target using a KrF excimer laser. Hexagonal films are deposited in nitrogen as background gas or with nitrogen/argon ion bombardment at ion-to-arriving-target-atom (I/A) ratios at the substrate below 0.5. Nucleation of the cubic phase takes place exclusively with ion bombardment at I/A ratios above 1.0, which may be reduced down to 0.6 after the completion of the nucleation process. The influence of the parameters of the laser and ion beams on the properties of the hexagonal films are presented. The Vickers microhardness and the intrinsic stress of those films vary in wide ranges of 5 to 25 GPa and 1 to 16 GPa, respectively. Pulsed laser deposited hexagonal boron nitride films show good adhesion to silicon and stainless steel if they are deposited at I/A ratios below 0.5, and can be used as intermediate layers for improving the adhesion of cubic boron nitride films. So far, 0.5 7m thick, nearly phase-pure cubic boron nitride films with good adhesion have been deposited. The microstructural, mechanical, and optical properties of those layer systems are presented and discussed.     

Deposition of hexagonal boron nitride thin films on silver nanoparticle substrates and surface enhanced infrared absorption

Silver nanoparticle thin films with different average particle diameters are grown on silicon substrates. Boron nitride thin films are then deposited on the silver nanoparticle interlayers by radio frequency （RF） magnetron sputtering. The boron nitride thin films are characterized by Fourier transform infrared spectra. The average particle diameters of silver nanoparticle thin films are 126.6, 78.4, and 178.8 nm. The results show that the sizes of the silver nanoparticles have effects on the intensities of infrared spectra of boron nitride thin films. An enhanced infrared absorption is detected for boron nitride thin film grown on silver nanoparticle thin film. This result is helpful to study the growth mechanism of boron nitride thin film.