掺杂六角形石墨烯电子输运特性的研究

锯齿型和扶手椅型六角形石墨烯分别跨接在两Au电极上, 构成分子纳器件, 同时考虑对六角形石墨烯分别进行B, N和BN局部规则掺杂. 利用第一性原理方法, 系统地研究了这些器件的电子输运特性. 计算结果表明: B及BN掺杂到扶手椅型六角形石墨烯, 对其电流有较好的调控效应, 同时发现本征及掺杂后的锯齿型六角形石墨烯均表现为半导体性质, 且N及BN掺杂时, 表现出明显的负微分电阻现象, 特别是N掺杂的情况, 能呈现显著的负微分电阻效应, 这也许对于发展分子开关有重要应用. 通过其透射特性及掺杂诱发的六角形石墨烯电子结构的变化, 对这些结果的内在原因进行了说明.     

卷曲效应对单壁碳纳米管电子结构的影响

利用计入卷曲效应的单壁碳纳米管(SWCNT)的能量色散关系,计算最低导带的电子速度及有效质量,并与不计入卷曲效应的结果进行了比较.计算结果表明:卷曲效应对电子速度及有效质量的影响与SWCNT的类型密切相关,金属锯齿型SWCNT对卷曲效应最为敏感,其次是扶手椅型SWCNT,最不敏感的是半导体锯齿型SWCNT.由此可以推断,卷曲效应对金属锯齿型SWCNT电子结构及低偏压输运特性影响最大,其次是扶手椅型SWCNT,影响最不明显的是半导体锯齿型SWCNT.这些结果与实验测量及密度泛函理论计算结果完全一致. 关键词： 单壁碳纳米管 卷曲效应 电子速度 电子有效质量     

3C-SiC材料p型掺杂的第一性原理研究

采用基于第一性原理的密度泛函理论平面波超软赝势法,研究了SiC材料p型掺杂的晶体结构和电子结构性质,得到了优化后体系的结构参数,掺杂形成能,能带结构和电子态密度,计算得到掺杂B,Al,Ga在不同浓度下的禁带宽度.结果表明:随着掺杂B原子浓度的增大,禁带宽度随之减小;而随着掺杂Al,Ga原子浓度的增大,禁带宽度随之增大;在相同浓度下,掺杂Ga的禁带宽度大于掺杂Al,掺Al禁带宽度大于掺B. 关键词： SiC 电子结构 掺杂 第一性原理软件     

双氮原子掺入二氧化钛电子结构的第一原理研究

采用基于第一性原理的平面波超软赝势方法计算研究了双N原子掺入金红石相TiO_2的几何结构和电子结构.通过比较三种可能的掺杂方式的总能发现,两个氮原子占据两个相邻的B原子位置时具有最稳定的结构.电子结构分析表明,双N原子掺杂TiO_2出现了杂质能级,三种结构的能带间隙均减小,其中杂质原子最近邻占位时,带隙最小,随着两个杂质原子的距离增大,带隙会逐渐变大.     

C/SiC纳米管异质结电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理计算,对扶手椅型(4,4)和(6,6)及锯齿型(8,0)和(10,0)C/SiC纳米管异质结的电子结构进行了研究.结果表明两类异质结结构都表现为半导体特性.扶手椅型纳米管异质结形成了Ⅰ型异质结,电子和空穴都限制在碳纳米管部分.锯齿型纳米管异质结中价带顶主要分布在碳纳米管部分及C/SiC界面处,而导带底均匀分布在整个纳米管异质结上.这两种异质结结构在未来纳米器件中具有潜在的应用价值. 关键词： C/SiC纳米管异质结 第一性原理 电子结构     

剪切形变对硼氮掺杂碳纳米管超晶格电子结构和光学性能的影响

碳纳米管作为最先进的纳米材料之一, 在电子和光学器件领域有潜在的应用前景, 因此引起了广泛关注. 掺杂、变形及形成超晶格为调制纳米管电子、光学性质提供了有效途径. 为了理解相关机理, 利用第一性原理方法研究了不同剪切形变下扶手椅型硼氮交替环状掺杂碳纳米管超晶格的空间结构、电子结构和光学性质. 研究发现, 剪切形变会改变碳纳米管的几何结构, 当剪切形变大于12%后, 其几何结构有较大畸变. 结合能计算表明, 剪切形变改变了掺杂碳纳米管超晶格的稳定性, 剪切形变越大, 稳定性越低. 电荷布居分析表明, 硼氮掺杂碳纳米管超晶格中离子键和共价键共存. 能带和态密度分析发现硼氮交替环状掺杂使碳纳米管超晶格从金属转变为半导体. 随着剪切形变加剧, 纳米管超晶格能隙逐渐减小, 当剪切形变大于12%后, 碳纳米管又从半导体变为金属. 在光学性能中, 剪切形变的硼氮掺杂碳纳米管超晶格的光吸收系数及反射率峰值较未受剪切形变的均减小, 且均出现了红移.     

Mn,N共掺杂对锐钛矿相TiO2微观结构和性能的影响

采用第一性原理平面波超软赝势方法,系统研究了Mn,N共掺杂对锐钛矿相TiO₂的晶体结构、缺陷形成能、电子结构、光学性质以及氧化还原能力的影响.研究表明:Mn,N共掺杂锐钛矿相TiO₂后,TiO₂晶格发生了畸变,导致晶体八面体偶极矩增加,有利于光生电子-空穴对的有效分离;在TiO₂带隙中出现了杂质能级,使锐钛矿相TiO₂的光学吸收带边红移,可见光区的吸收系数明显增大,有利于光催化效率的提高;在不考虑 关键词： 2')" href="#">锐钛矿相TiO₂ 第一性原理 Mn和N共掺杂 光催化性能     

铜氧化物超导体两能隙问题的电子拉曼散射理论研究

电子拉曼实验表明在空穴型掺杂的铜氧化物超导体中存在两能隙行为,即在欠掺杂区,随着掺杂浓度的降低,一个能隙逐渐增大而且在超导转变温度以上仍然存在,而另一个能隙逐渐减小且在DDW态依然存在.解释两能隙行为非常重要因为它与赝能隙的机理密切相关.本文计算了超导序和d-density-wave(DDW)序竞争机理下相图上不同区域的电子拉曼谱,发现欠掺杂区能隙表现出两能隙行为,与实验一致.特别地,本文发现B_1g峰对应能量由超导和DDW序共同决定,且随着掺杂浓度的降低而增大,在D 关键词： 两能隙 电子拉曼散射 竞争序     

单壁碳纳米管杨氏模量的掺杂效应

用分子动力学方法研究了N,O,Si,P,S等5种杂质对扶手椅型(5，5)和锯齿型(9，0)单壁碳纳米管杨氏模量的影响.结果表明：直径为0.678和0.704 nm的扶手椅型(5，5)和锯齿型(9，0)碳纳米管在无掺杂时其杨氏模量分别为948和804 GPa.在掺杂浓度10％以下，碳纳米管的拉伸杨氏模量均随掺杂浓度增加近似呈线性下降规律，下降率以Si掺杂最大，N掺杂最小.对与C同周期的元素掺杂，随原子序数增加碳纳米管的杨氏模量下降率增大；与C不同周期的元素掺杂，碳纳米管的杨氏模量随掺杂浓度增加下降率更大，但 关键词： 碳纳米管 杂质 杨氏模量 分子动力学方法     

单壁碳纳米管能带及其电子特性研究

从能带理论出发,采用电子紧束缚能量色散关系,推导锯齿,扶手椅和手性单壁碳纳米管(SWCNT)的电子能带结构表达式,指出单壁碳纳米管或为金属或为半导体的判据。结果表示:单壁碳纳米管的电子结构与其几何结构密切相关,如扶手椅型单壁碳纳米管是金属性的,而对其它类型的单壁碳纳米管是与碳纳米管的手性指数有关,只有手性指数n和m的差别等于3的倍数时,单壁碳纳米管是金属性的,否则会显出有带隙的半导体特性。这意味着单壁碳纳米管是由特殊的电子传输和光学性质,在纳米电子学领域具有巨大的潜在应用价值。     

Electronic properties of graphene nanoribbon doped by boron/nitrogen pair: a first-principles study

By using the first-principles calculations, the electronic properties of graphene nanoribbon (GNR) doped by boron/nitrogen (B/N) bonded pair are investigated. It is found that B/N bonded pair tends to be doped at the edges of GNR and B/N pair doping in GNR is easier to carry out than single B doping and unbonded B/N co-doping in GNR. The electronic structure of GNR doped by B/N pair is very sensitive to doping site besides the ribbon width and chirality. Moreover, B/N pair doping can selectively adjust the energy gap of armchair GNR and can induce the semimetal-semiconductor transmission for zigzag GNR. This fact may lead to a possible method for energy band engineering of GNRs and benefit the design of graphene electronic device.     

Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes

The effect of boron nitride (BN) doping on electronic properties of armchair double-walled carbon and hetero-nanotubes is studied using ab initio molecular dynamics method. The armchair double-walled hetero-nanotubes are predicted to be semiconductor and their electronic structures depend strongly on the electronic properties of the single-walled carbon nanotube. It is found that electronic structures of BN-doped double-walled hetero-nanotubes are intermediate between those of double-walled boron nitride nanotubes and double-walled carbon and boron nitride hetero-nanotubes. Increasing the amount of doping leads to a stronger intertube interaction and also increases the energy gap.     

Doping effects on metallic and semiconductor single-wall carbon nanotubes

In this paper we investigate nitrogen- and boron-doped zigzag and armchair single-wall carbon nanotubes (SWNTs) with theoretical models based on the density functional theory. We take into account nitrogen and boron doping for two isomers in which substitutive atoms are on opposite sides of the tube, but only in one isomer the impurity sites are symmetrical with respect to the diameter. The band structures show a strong hybridization with impurity orbitals that change the original band structure. Although the two isomers of armchair SWNT exhibit the same formation energy, their band structures are different. Indeed asymmetrical isomers are gapless and exhibit a crossing of valence and conduction bands at k?=?π/c, leading to metallic SWNTs. Band structures of symmetrical isomers, on the other hand, exhibit an energy gap of 0.4?eV between completely filled valence and empty conduction bands. We use density of charge in order to understand this difference. In zigzag SWNT an impurity band is introduced in the energy gap and for N doping this band is just partially occupied in such a way that the electronic behaviour is reversed from semiconductor to metallic. Whereas for a given isomer armchair SWNT shows similar behaviours of N- and B-doped structures, B-doped zigzag SWNTs present different band structure and occupation compared to the N-doped case.     

Boron/nitrogen pairs Co-doping in metallic carbon nanotubes: a first-principle study

By using the first-principles calculations, the electronic structure and quantum transport properties of metallic carbon nanotubes with B/N pairs co-doping have been investigated. It is shown that the total energies of metallic carbon nanotubes are sensitive to the doping sites of the B/N pairs. The energy gaps of the doped metallic carbon nanotubes decrease with decreasing the concentration of the B/N pair not only along the tube axis but also around the tube. Moreover, the I--V characteristics and transmissions of the doped tubes are studied. Our results reveal that the conducting ability of the doped tube decreases with increasing the concentrations of the B/N pairs due to symmetry breaking of the system. This fact opens a new way to modulate band structures of metallic carbon nanotubes by doping B/N pair with suitable concentration and the novel characteristics are potentially useful in future applications.     

First-principles study of metallic carbon nanotubes with boron/nitrogen co-doping

Using the first-principles calculations, we investigate the electronic band structure and the quantum transport properties of metallic carbon nanotubes (MCNTs) with B/N pair co-doping. The results about formation energy show that the B/N pair co-doping configuration is a most stable structure. We find that the electronic structure and the transport properties are very sensitive to the doping concentration of the B/N pairs in MCNTs, where the energy gaps increase with doping concentration increasing both along the tube axis and around the tube, because the mirror symmetry of MCNT is broken by doping B/N pairs. In addition, we discuss conductance dips of the transmission spectrum of doped MCNTs. These unconventional doping effects could be used to design novel nanoelectronic devices.     

Tuning the electronic and magnetic properties of boron nitride nanotubes

Density Functional Theory is used to investigate the effect of altering the B/N ratio and carbon doping on the electronic and magnetic structure of zigzag, (7, 0) and armchair (5, 5) boron nitride nanotubes. The calculations indicate that increasing the boron content relative to the nitrogen content significantly reduces the band gap to a value typical of a semiconductor. Calculations of carbon doped semiconducting BN tubes, which have more boron atoms than nitrogen atoms have a net spin and a difference in the density of states at the valence band between the spin up and spin down state.     

Electronic structure and optic absorption of phosphorene under strain

We studied the electronic structure and optic absorption of phosphorene (monolayer of black phosphorus) under strain. Strain was found to be a powerful tool for the band structure engineering. The in-plane strain in armchair or zigzag direction changes the effective mass components along both directions, while the vertical strain only has significant effect on the effective mass in the armchair direction. The band gap is narrowed by compressive in-plane strain and tensile vertical strain. Under certain strain configurations, the gap is closed and the energy band evolves to the semi-Dirac type: the dispersion is linear in the armchair direction and is gapless quadratic in the zigzag direction. The band-edge optic absorption is completely polarized along the armchair direction, and the polarization rate is reduced when the photon energy increases. Strain not only changes the absorption edge (the smallest photon energy for electron transition), but also the absorption polarization.     

Encapsulation of small fullerenes into nitrogenated holey nanotubes: a density functional theory study

Encapsulation of fullerene into nanotubes based on a C₂N sheet, known as nitrogenated holey graphene, was investigated using density functional theory. The structural and electronic properties of these carbon hybrid materials, consisting of nitrogenated holey nanotubes and a small C₂₀ fullerene, were studied. The formation energies showed that encapsulation of the fullerene into the nitrogenated holey nanotube is an exothermic process. To characterise the electronic properties, the electronic band structure and density of states of armchair and zigzag nitrogenated holey nanotubes were calculated. Filling these nanotubes with the C₂₀ fullerene resulted in a p-type semiconducting character. The energy band gap of the nitrogenated holey nanotubes decreased with fullerene encapsulation. The results are indicative of the possibility of band gap engineering by encapsulation of small fullerenes into nitrogenated holey nanotubes.     

Influence of isoelectronic impurities on the electronic structure of BN nanotubes

Via the example of a (5, 5) boron-nitrogen armchair nanotube, the influence of isoelectronic substitutional impurities on the electronic structure of BN nanotubes has been investigated with the use of linear augmented cylindrical waves. The treatment is based on the local density approximation and the muffin-tin approximation for the electron potential. In this method, the electronic spectrum of a system is governed by the free motion of electrons in the interatomic space between cylindrical barriers and the electron scattering on atomic centers. It has been found that the substitution of one atom of N by P leads to the splitting of all twofold degenerate bands by 0.2 eV on average, a decrease in the energy gap from 3.5 to 2.8 eV, the separation of the s(P) band from the high-energy region of the s(B, N) band, as well as to the formation of the impurity π(P) and π*(P) bands, which form the valence-band top and conduction-band bottom in the doped system. The influence of an As atom on the electronic structure of (5, 5) BN nanotubes is qualitatively similar to the case of phosphorus, but the energy gap is smaller by 0.5 eV. The optical gap in the nanotubes is closed due to the effect of the Sb atom impurity. A substitution of one B atom by an Al atom results in the strong perturbation of the band structure and the energy gap in this case is only 1.6 eV in contrast to the weak indium-induced perturbation of the band structure of the BN nanotube. In the latter case, the energy gap is 2.9 eV. The above effects can be detected by the optical and photoelectron spectroscopy methods, as well as by measuring the electrical properties of the nanotubes. They can be used to create electronic devices based on boron-nitrogen nanotubes.     

第一性原理研究电场对BN纳米管电子结构的影响

采用基于密度泛函理论的第一性原理计算研究了电场对BN纳米管的电子结构的影响.首先对在不同电场强度下的纳米管几何结构进行了优化,可以看出纳米管沿轴方向层间距出现了不规则的变化.电子能带结构显示,在电场作用下,zigzag型和armchair型两种结构纳米管的能带向低能方向移动,并且导致纳米管的带隙有显著的减小.电场使得armchair型纳米管的带隙发生了从间接带隙向直接带隙的转变.在电场作用下,纳米管的两端态密度呈现出明显的差异,正负电荷沿轴向出现了沿轴向的空间分离,Mulliken电荷分布图揭示出最高占据轨道和最低未占据轨道分居在纳米管的两端.