应变和电场对Ga2SeTe/In2Se3异质结电子结构和光学性质的影响

异质结构的构筑与堆垛是新型二维材料物性调控及应用的有效策略.基于密度泛函理论的第一性原理计算,本文研究了4种不同堆叠构型的新型二维Janus Ga₂SeTe/In₂Se₃范德瓦耳斯异质结的电子结构和光学性质. 4种异质结构型均为Ⅱ型能带结构的间接带隙半导体,光致电子的供体和受体材料由二维In₂Se₃的极化方向决定.光吸收度在可见光区域高达25%,有利于太阳可见光的有效利用.双轴应变可诱导直接-间接带隙转变,外加电场能有效调控异质结构带隙,使AA2叠加构型的带隙从0.195 eV单调增大到0.714 eV,AB2叠加构型的带隙从0.859 eV单调减小到0.058 eV,两种调控作用下异质结的能带始终保持Ⅱ型结构.压缩应变作用下的异质结在波长较短的可见光区域表现出更优异的光吸收能力.这些研究结果揭示了Janus Ga₂SeTe/In₂Se₃范德瓦耳斯异质结电子结构的调控机理,为新型光电器件的设计提供理论指导.     

边修饰GeS2纳米带的电子特性及调控效应

GeS₂单层已成功制备,为了进一步扩展其应用范围以及发现新的物理特性,我们构建扶手椅型GeS₂纳米带(AGeS₂NR)模型,并采用不同浓度的H或O原子进行边缘修饰,且对其结构稳定性、电子特性、载流子迁移率以及物理场调控效应进行深入研究.研究表明边修饰纳米带具有良好的能量与热稳定性.裸边纳米带是无磁半导体,而边修饰能改变AGeS₂NR的带隙,使其成为宽带隙或窄带隙半导体,或金属,这与边缘态消除或部分消除或产生杂化能带有关,所以边缘修饰调控扩展了纳米带在电子器件及光学器件领域的应用范围.此外,计算发现载流子迁移率对边缘修饰十分敏感,可以调节纳米带载流子迁移率(电子、空穴)的差异达到1个数量级,同时产生载流子极化达到1个数量级.研究还表明半导体性纳米带在较大的应变范围内具有保持电子相不变的鲁棒性,对于保持相关器件电子输运的稳定性是有益的.绝大部分半导体性纳米带在较高的外电场作用下,都具有保持半导体特性不变的稳定性,但带隙随电场增大而明显变小.总之,本研究为理解GeS₂纳米带特性并研发...     

应力调控BlueP/XTe2(X=Mo,W)范德瓦耳斯异质结电子结构及光学性质理论研究

通过第一性原理计算探讨了蓝磷烯与过渡金属硫化物MoTe₂/WTe₂形成范德瓦耳斯异质结的电子结构和光学性质,以及施加双轴应力对相关性质的影响.计算结果表明,形成BlueP/XTe₂(X=Mo,W)异质结,二者能带排列为间接带隙type-Ⅱ并有较强的红外光吸收,同时屏蔽特性增强.随压缩应力增加,BlueP/XTe₂转变为直接带隙type-Ⅱ能带排列最后转变为金属性;随拉伸应力增加,异质结转变为间接带隙type-Ⅰ能带排列.外加应力也能有效调控异质结的光吸收性质,随压缩应力增加吸收边红移,光吸收响应拓展至中红外光谱区且吸收系数增大;BlueP/MoTe₂较BlueP/WTe₂在中红外至红外光区间表现出更强的光吸收响应;静态介电常数ε1(0)大幅增加.结果表明,压缩应力对BlueP/MoTe₂和BlueP/WTe₂能带排列、光吸收特性均有显著的调控作用,其中BlueP/MoTe₂对调控更敏感,这些特性也使BlueP/XTe₂异质结在窄禁带中红外半导体材料及光电器件具有令人期待的应用价值.     

单层MoSe2单晶的光学及电学性能探究

采用Au箔作为生长衬底,通过化学气相沉积法制备了高质量的单层MoSe₂单晶.通过光学显微镜、扫描电子显微镜、扫描透射电子显微镜等对其形貌和结构进行了表征,研究了单层MoSe₂单晶的光学及电学特性.结果表明：单层MoSe₂具有非线性光学特性,并具有直接带隙结构(带隙宽度约为1.56 eV)及较好的光致发光特性.当其作为场效应晶体管器件的半导体沟道材料时,器件的载流子迁移率为1.6 cm²/(V·s),开关比约为10⁴.     

应变对两层半氢化氮化镓薄膜电磁学性质的调控机理研究

采用基于密度泛函理论的第一性原理模拟计算,研究了在应变作用下两层半氢化氮化镓纳米薄膜的电学和磁学性质.没有表面修饰的两层氮化镓纳米薄膜的原子结构为类石墨结构,并具有间接能隙.然而,当两层氮化镓纳米薄膜的一侧表面镓原子被氢化时,该纳米薄膜却依然保持纤锌矿结构,并且展示出铁磁性半导体特性.在应变作用下,两层半氢化氮化镓纳米薄膜的能隙可进行有效调控,并且它将会由半导体性质可转变为半金属性质或金属性质.这主要是由于应变对表面氮原子的键间交互影响和p-p轨道直接交互影响之间协调作用的结果.该研究成果为实现低维半导体纳米材料的多样化提供了有效的调控手段,为其应用于新型电子纳米器件和自旋电子器件提供重要的理论指导.     

石墨烯纳米结构的制备及带隙调控研究

石墨烯在未来微电子学领域有极大的应用前景,但是其零带隙的特点阻碍了石墨烯在半导体领域的应用.研究发现,打开室温下可用的石墨烯带隙所需要的石墨烯纳米结构尺度在10 nm以下,这一尺度的纳米结构一方面制备比较困难,另一方面器件可承载的驱动电流较小.因此,如何实现亚10 nm石墨烯纳米结构的有效加工以及如何在有效调控带隙的基础上增大石墨烯器件可承载的驱动电流,还需要进一步的研究.本文首先研究了利用聚甲基丙烯酸甲酯/铬(PMMA/Cr)双层结构工艺,通过刻蚀时间的控制,利用电子束曝光及刻蚀工艺实现了亚10 nm石墨烯纳米结构的可控制备.同时设计并制备了单排孔石墨烯条带结构,该结构打开的带隙远大于相同特征宽度石墨烯纳米带所能打开带隙的大小.该结构在有效打开石墨烯带隙的同时,增加了石墨烯纳米结构可以承载的驱动电流,有利于石墨烯在未来微电子领域的应用.     

石墨烯纳米带的制备与电学特性调控

石墨烯由于其独特的晶体结构展现出了特殊的电学特性,其导带与价带相交于第一布里渊区的六个顶点处,形成带隙为零的半金属材料,具有优异的电子传输特性的同时也限制了其在电子学器件中的使用.因而科研人员尝试各种方法来打开其带隙并调控其能带特性,主要有利用缺陷、应力、掺杂、表面吸附、结构调控等手段.其中石墨烯纳米带由于量子边界效应和限制效应,存在带隙.本综述主要介绍了制备各类石墨烯纳米带的方法,并通过精确调控其细微结构,从而对其进行精确的能带调控,改变其电学特性,为其在电子学器件中的应用提供一些可行的方向.     

石墨烯电极弯折对2-苯基吡啶分子器件负微分电阻特性的调控和机理

采用非平衡格林函数结合密度泛函理论探讨了以锯齿型石墨烯纳米带为电极、2-苯基吡啶分子为中心区的分子器件电子输运性质.分析I-V特性及透射谱随偏压的变化表明,电极弯折能够调控器件负微分电阻特性,使器件峰值电压(V_p)减小、电流峰谷比(PVR)增大,当电极弯折角度为15°时,器件获得低峰值电压(0.1 V)、高电流峰谷比(12.84)的负阻特性.平衡态下器件的透射谱、态密度、散射态实空间分布图及投影态密度解释了器件负阻特性被调控源于电极弯折使器件中心分子与电极间的波函数交叠发生变化,导致两者间耦合减弱.弱耦合下外加偏压后,器件的透射系数因能级移动和偏压的变化而产生大幅波动,使器件在低偏置电压处即出现大的透射系数,产生峰值电流I_p,降低了器件的V_p,且增大了PVR值,其所获得的低V_p、高PVR的负阻特性在低功耗分子电子领域具有潜在的应用前景.     

基于异质双栅电极结构提高碳纳米管场效应晶体管电子输运效率

为改善碳纳米管场效应晶体管(CNTFET)器件性能, 提高电子输运效率, 提出了一种异质双金属栅(HDMG)电极结构CNTFET器件. 通过对单金属栅(SMG)-CNTFET器件输运模型的适当修改, 实现了对HDMG-CNTFET器件电子输运特性的研究.研究结果表明, 对于所提出的HDMG结构器件, 如果固定源端金属栅S-gate的功函数W_GS使其等于本征CNT 的功函数, 而选取漏端金属栅D-gate的功函数W_Gd, 使其在一定范围内小于W_GS, 可优化器件沟道中的电场分布, 提高器件沟道电子平均输运速率; 同时由于HDMG-CNTFET的D-gate对沟道电势具有调制作用, 使该器件阈值电压降低, 导致在相同的工作电压下, HDMG-CNTFET器件具有更大的通态电流; 而D-gate对漏电压的屏蔽作用又使HDMG-CNTFET与SMG-CNTFET相比具有更好的栅控能力 及减小 漏极感应势垒降低效应、热电子效应和双极导电性等优点. 本研究通过合理选取HDMG-CNTFET双栅电极的功函数, 有效克服了现有研究中存在的改善CNTFET性能需要以减小通态电流为代价的不足, 重要的是提高了器件的电子输运效率, 进而可提高特征频率、减小延迟时间, 有利于将CNTFET器件应用于高速/高频电路. 关键词： CNTFET 异质双栅 电子输运效率 双极导电性     

双轴应变条件下单层MoSe2电子结构和拉曼光谱的第一性原理计算

二硒化钼的层间相互作用强,单层结构具有更低的带隙和更好的稳定性.由于独特的光学性质和优异的电学性能受到研究人员的广泛关注.本文基于密度泛函理论的第一原理,计算和分析了在双轴拉伸压缩应变条件下单层MoSe₂能带结构,拉曼光谱和声子谱的变化规律以及性质产生的原因.在拉伸压缩应变作用下,直接带隙转变为间接带隙.当拉伸应变达到12%时,材料发生半导体-金属相变.当压缩应变达到6%时,声子谱中开始出现虚频率,表明结构开始变得不稳定.     

First principles calculations of armchair graphene nanoribbons interacting with Cu atoms

We have investigated the electronic properties of bare, H-terminated, Cu-terminated and Cu-doped armchair graphene nanoribbons (AGNRs) using ab-initio approach. We found that H-termination enhances the stability and band gap whereas H extraction introduces dangling bands and lowers the band gap making bare ribbons indirect band gap semiconductors. The calculations revealed that strong hybridization between Cu atoms and AGNRs, lessen the band gap for Cu-terminated ribbons and gives rise to metallicity in Cu-doped AGNRs irrespective of their widths. Formation energy of considered ribbons yield that H-terminated AGNRs with lowest formation energy are most energetically favored, next are one edge Cu-terminated ribbons followed by bare ones whereas both edges Cu-doped ribbons are least energetically plausible. We predict that presence of Cu atoms in GNRs, significantly alter the band gap and can be used in band gap engineering of nanoribbons.     

Strain-induced changes in the band gap of doped carbon nanotubes

The results of a theoretical research into the band gap of strained doped carbon nanotubes of two structural modifications of the “armchair” and “zigzag” types are described. The electronic states in the doped nanotubes are considered in terms of the periodic Anderson model. Nitrogen and boron atoms are selected as donor and acceptor substitutional defects, respectively. The dependences of the band gap of the carbon nanotubes on impurity concentration and compressive and tensile strain are studied.     

Effect of oxidation of graphene nanoribbons on electronic and magnetic properties

The electronic properties, band gap and ionization potential as well as the energies of the singlet and triplet states of zigzag and armchair graphene nanoribbons are calculated as a function of the number of oxygen atoms on the ribbon employing density functional theory at B3LYP/6-31G* level. The calculated band gaps indicate that both structures are semiconducting. The band gap of the armchair ribbons initially decreases followed by an increase with oxygen number. For zigzag ribbons the band gap decreases with increasing oxygen number whereas the ionization potential increases with oxygen content. In both armchair and zigzag ribbons the ionization potential shows a gradual increase with the number of oxygen atoms. Some of the oxygenated ribbons calculated have triplet ground states and have the density of states at the Fermi level for spin down greater than spin up suggesting the possibility they may be ferromagnetic semiconductors.     

应变和C掺杂对单层BN纳米片的电子结构和磁学性质的影响

利用基于密度泛函理论的第一性原理计算方法, 研究了应变和C原子掺杂对单层BN纳米片的电子结构和磁学性质的影响. 计算结果表明未掺杂的单层BN纳米片具有宽的直接带隙, 在压缩和拉伸应变的作用下, 带隙会分别增大和减小, 但应变对带隙的调制整体效果不太明显. 单个C原子掺入BN纳米片的态密度揭示体系呈现出半金属性(Half-metallicity), 磁矩主要源于C 2p态, 而B 2p和N 2p态在极化作用下也能提供部分磁矩. 两个C原子掺入BN纳米片时, 磁性基态会随着C原子的间距发生变化: 当两C原子为最近邻(nn)和次近邻(nnn)时, 反铁磁态为磁性基态; 而当两C原子为次次近邻(nnnn)时, 铁磁态为基态, 并且其态密度也显示出半金属性.     

Mutual influence of uniaxial tensile strain and point defect pattern on electronic states in graphene

The study deals with electronic properties of uniaxially stressed mono- and multi-layer graphene sheets with various kinds of imperfection: point defects modelled as resonant (neutral) adsorbed atoms or molecules, vacancies, charged impurities, and local distortions. The presence of randomly distributed defects in a strained graphene counteract the band-gap opening and even can suppress the gap occurs when they are absent. However, impurity ordering contributes to the band gap appearance and thereby re-opens the gap being suppressed by random dopants in graphene stretched along zigzag-edge direction. The band gap is found to be non-monotonic with strain in case of mutual action of defect ordering and zigzag deformation. Herewith, the minimal tensile strain required for the band-gap opening (≈12.5%) is smaller than that for defect-free graphene (≈23%), and band gap energy reaches the value predicted for maximal nondestructive strains in the pristine graphene. Effective manipulating the band gap in graphene requires balanced content of ordered dopants: their concentration should be sufficient for a significant sublattice asymmetry effect, but not so much that they may suppress the band gap or transform it into the “quasi- (or pseudo-) gap”.     

高压下Zn2GeO4带隙变化的第一性原理研究

采用基于密度泛函理论的第一性原理计算研究了Zn₂GeO₄晶体在高压下的电子结构和带隙变化行为. 研究结果发现, 随着压强的增加, Zn₂GeO₄ 能带间隙先变大, 在压强为9.7 GPa时达到最大值, 然后减小. 通过电子态密度、电荷布居数和电子差分密度分布图的研究分析可知:在低压区域(0< P< 9.7 GPa), 带隙的变大主要是由于原子间距离的减小造成的共价性增强和Ge原子随压强的变大局域性增强引起的; 在高压区域(P>9.7 GPa), 则是出现了离域现象, 诱发了离域电子的产生, 从而使带隙减小.     

含空位二维六角氮化硼电子和磁性质的密度泛函研究

基于密度泛函理论的第一性原理计算, 研究了含B原子空位(V_B), N原子空位(V_N), 以及含B–N键空位 (V_B+N)缺陷的二维氮化硼(h-BN)的电子和磁性质. 在微观结构上, V_B体系表现为在空位附近的N原子重构成等腰三角形, V_N体系靠近空穴的B 原子形成等边三角形, V_B+N体系靠近空穴处的B和N原子在h-BN平面上重构为梯形. 三种空位缺陷都使h-BN的带隙类型从直接带隙转变为间接带隙. V_B体系的总磁矩为1.0 μ_B, 磁矩全部由N原子贡献. 其中空穴周围的三个N原子磁矩方向不完全一致, 存在着铁磁性和反铁磁性两种耦合方式. 对于V_N 体系, 整个晶胞内的总磁矩也为1.0 μ_B, 磁矩在空穴周围区域呈现一定的分布. 关键词： 二维h-BN 空位 电子结构 磁性     

First-principle study of energy band structure of armchair graphene nanoribbons

First-principle calculation is carried out to study the energy band structure of armchair graphene nanoribbons (AGNRs). Hydrogen passivation is found to be crucial to convert the indirect band gaps into direct ones as a result of enhanced interactions between electrons and nuclei at the edge boundaries, as evidenced from the shortened bond length as well as the increased differential charge density. Ribbon width usually leads to the oscillatory variation of band gaps due to quantum confinement no matter hydrogen passivated or not. Mechanical strain may change the crystal symmetry, reduce the overlapping integral of C–C atoms, and hence modify the band gap further, which depends on the specific ribbon width sensitively. In practical applications, those effects will be hybridized to determine the energy band structure and subsequently the electronic properties of graphene. The results can provide insights into the design of carbon-based devices.     

Uniaxial-stress effects on electronic structures of nanographite ribbons

The uniaxial-stress effects on the low-energy electronic properties of nanographite ribbons are studied by the tight-binding model. The dependence on the strain, the edge structure, the ribbon width, and the stacking sequence is strong. The strain could induce the alternation of energy dispersions, the destruction of state degeneracy, the variation of energy gap, the semiconductor–metal transition, and the change of special structures in density of states. The effects of strain are important for the AB- and AA-stacked armchair ribbons. However, they are negligible for the AB- and AA-stacked zigzag ribbons. Armchair ribbons could exhibit the semiconductor–metal transition. Such transition is mainly determined by the strain and the ribbon–ribbon interactions.