Effect of uniaxial tensile strength on the electrical properties of doped carbon nanotubes: Density functional theory

We investigated the effect of uniaxial tensile strength on a pristine carbon nanotube, boron-doped carbon nanotube, nitrogen-doped carbon nanotube and co-doped carbon nanotube with boron and nitrogen atoms. To achieve our goal, we performed our calculations with the aid of density functional theory. We studied the changes in the electrical properties after the atomic substitution of a carbon atom by boron, nitrogen, and boron and nitrogen in pristine carbon nanotubes. We also applied uniaxial tensile strength to doped structures as well as pristine one. In addition to studying the band gap, we studied the changes in the Fermi energy, valence bands, and conduction bands. We found that defects as well as stress and strain play a crucial rule on modifying the electrical properties of carbon nanotubes.     

First principles modeling of boron-doped carbon nanotube sensors

We investigated the interactions between two different geometrical configurations of single-walled carbon nanotubes and boron atoms using first-principle calculations within the framework of the density functional theory. With the aid of ab initio calculations, we introduced a new type of toxic gas sensor that can detect the presence of CO, NO and H₂ molecules. We proved that the dopant concentration on the surface of the nanotube plays a crucial role in the sensitivity of this device. Furthermore, we showed that small concentrations of dopants can modify the transport and electronic properties of the single-walled carbon nanotube and can lend metallic properties to the nanotube. Band-gap narrowing occurs when the nanotube is doped with boron atoms. The emerged new energy level near the Fermi level upon boron doping clearly indicates the coupling between the p orbital of the boron atom and the large p bond of the carbon nanotube. We also predicted a weak hybridization between the boron atoms and the nanotube for the valence-band edge states; this weak coupling leads to conducting states around the band gap.     

A molecular dynamics study of boron and nitrogen in diamond

Based upon molecular dynamics simulation via the Tersoff many-body potential, we proposed the co-doping method for fabricating n-type diamond. We calculated the optimal co-doping configurations of n-type (nitrogen) and p-type (boron) dopants, the stable structure of a boron atom in diamond is associated with four nitrogen atoms placed at the nearest neighbour positions, the total energy of the system with the stable structure is 136 MeV lower than that of the system with the nitrogen atoms placed in others positions. The results indicated that the co-dopants of nitrogen and boron were the perfect candidates to make n-type diamond, and additional boron would increase the solubility limit of nitrogen in diamond, reduce the lattice-relaxation energy of crystal and improve its doping efficiency in diamond.     

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.     

B（N）掺杂单壁碳纳米管的Al原子吸附性能的第一性原理研究

采用基于密度泛函理论的平面波赝势方法和广义梯度近似,对未掺杂、掺B、掺N的碳纳米管(CNT)不同位置上Al原子的吸附进行了几何优化,计算了吸附Al、掺杂前后CNT的能带结构、态密度、差分电荷密度、电荷布居数和吸附能.计算结果表明,掺B使CNT形成缺电子状态,利于具有自由电子的Al原子的吸附结合,可显著提高Al在金属性的(5,5)CNT和半导性的(8,0)CNT外壁的吸附能;掺杂N形成多电子状态,在费米能级附近半满的施主能级也利于填充Al的价电子,改善Al在(5,5)CNT和(8,0)CNT外壁的吸附结合性 关键词： 密度泛函理论 单壁碳纳米管 B(N)掺杂 Al原子吸附     

5d过渡金属原子吸附氮化硼纳米管的第一性原理计算

采用基于密度泛函理论的第一性原理计算方法, 研究了氮化硼纳米管六元环中心吸附5d过渡金属原子后体系的几何结构, 电子结构和磁性性质. 研究发现, 吸附原子向一个氮原子或硼原子偏移; 吸附体系在费米能级附近出现明显的杂质能级; 各个体系的总磁矩随原子序数出现规律性变化, 局域磁矩主要分布在吸附原子上.     

Electronic and optical properties of the H2O adsorbed the B-N-C nanotubes

We investigate the structures and properties of boron/nitrogen co-doped carbon nanotube with water molecules adsorbing. The electronic and optical properties of the systems are calculated by using the first-principles theory in detail. The results reveal that the doped nanotubes show hydrophilic behavior when the oxygen atoms are close to the nanotubes. The Mulliken charges redistribute and transfer between the doped carbon nanotubes and the water molecules. The band gaps of the nanotubes vary with the positions of H₂O. The positions and intensities of the reflectivity peaks are affected by the distributions of boron/nitrogen atoms and the positions of water molecules. The investigations are beneficial to further biological applications of co-doped nanotubes.     

Theoretical study on transport properties of a BN co-doped SiC nanotube

We investigate the electronic transport properties of silicon carbide nanotubes (SiCNT) in presence of both boron (B) and nitrogen (N) impurities. The results show that co-doping BN impurities suppresses the important negative differential resistance (NDR) property. NDR suppression is attributed to the introduction of new electronic states near the Fermi level followed by weak orbital localization. BN co-doping results in exponential current-voltage (I-V) characteristics which is in contrast to linear I-V characteristics for individual boron and nitrogen doped SiCNTs. HOMO has no contribution from B impurity, whereas, LUMO has contribution from N impurity at low and high bias.     

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.     

Theory of B(2)O and BeB(2) nanotubes: new semiconductors and metals in one dimension

We describe two new boron-based nanotubes: B(2)O and BeB(2). Both are isoelectronic to graphite, have reasonable curvature energies, and have already been made in their bulk planar forms. The lowest energy allotrope of planar single-layer B(2)O is a semiconductor with a moderate band gap. The local density approximation band gap of the corresponding (3,0) B(2)O nanotube [similar in size to (9,0) carbon nanotube tube] is direct and around 1.6 eV, within a range inaccessible to previous C or BN nanotubes. Single-layer BeB(2) has a fascinating structure: the Be atoms rest above the boron hexagonal faces, nearly coplanar to the boron sheet. The unusual K-point pi-pi(*) Fermi-level degeneracy of graphite survives, while a new nearly pointlike Fermi surface appears at the M point. As a result, BeB(2) nanotubes are uniformly metallic.     

Special electronic structures and quantum conduction of B/P co-doping carbon nanotubes under electric field using the first principle

Boron (B)/phosphorus (P)-doped single-wall carbon nanotubes (B-PSWNTs) are studied by using the first-principle method based on density function theory. Mayer bond order, band structure, electrons density and density of states are calculated. It concludes that the B-PSWNTs have special band structure, which is quite different from BN nanotubes, and that metallic carbon nanotubes will be converted to semiconductor due to boron/phosphorus co-doping, which breaks the symmetrical structure. The bonding forms in B-PSWNTs are investigated in detail. Besides, Mulliken charge population and the quantum conductance are also calculated to study the quantum transport characteristics of B-PSWNT hetero-junction. It is found that the position of p–n junction in this hetero-junction will be changed as the applied electric field increase and it performs the characteristics of diode.     

Hexagonal silicon nanotube confined inside a carbon nanotube: A first-principles study

We studied the stability, geometrical structures and electronic energy band of hexagonal silicon nanotube (SiNT) confined inside carbon nanotubes based on first-principle calculations. The results show that the encapsulating process of SiNT is exothermic in (9,9) carbon nanotube while endothermic in (8,8) and (7,7) carbon nanotubes. When the SiNT is inserted into (9,9) carbon nanotube, the insertion energy is about 0.09 eV. Energy band of SiNT@(9,9) nanotube is not distorted greatly compared with the superposition of bands of isolated SiNT and (9,9) carbon nanotube. Especially, a parabolic band occurs near the Fermi level of energy band in SiNT@(7,7) nanotube. Such a band could be a nearly free electronic state originating from carbon nanotube. Moreover, we discuss the variation of total energy as the SiNT rotates around its axis inside carbon nanotubes.     

铝氮共掺杂氧化锌纳米管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(6,0)单壁氧化锌纳米管、铝掺杂、氮掺杂和铝氮共掺杂纳米管的能带结构、态密度和差分电荷密度进行了研究. 结果表明, 氮掺杂可以在纳米管禁带中引入受主能级, 实现纳米管的p型掺杂, 但是受主能级局域性较强, 导致氮溶解度低. 引入铝元素可以有效降低氮形成受主能级局域性, 激活氮元素, 铝氮共掺杂有望成为氧化锌纳米管一种更为有效的p型掺杂方法. 关键词： 氧化锌纳米管 电子结构 共掺杂 第一性原理计算     

First principles molecular dynamics study of nitrogen vacancy complexes in boronitrene

We present the results of first principles molecular dynamics simulations of nitrogen vacancy complexes in monolayer hexagonal boron nitride. The threshold for local structure reconstruction is found to be sensitive to the presence of a substitutional carbon impurity. We show that activated nitrogen dynamics triggers the annihilation of defects in the layer through formation of Stone-Wales-type structures. The lowest energy state of nitrogen vacancy complexes is negatively charged and spin polarized. Using the divacancy complex, we show that their formation induces spontaneous magnetic moments, which is tunable by electron or hole injection. The Fermi level s-resonant defect state is identified as a unique signature of the ground state of the divacancy complex. Due to their ability to enhance structural cohesion, only the divacancy and the nitrogen vacancy carbon-antisite complexes are able to suppress the Fermi level resonant defect state to open a gap between the conduction and valence bands.     

First-principles study of plasmons in doped graphene nanostructures

The operating frequencies of surface plasmons in pristine graphene lie in the terahertz and infrared spectral range,which limits their utilization. Here, the high-frequency plasmons in doped graphene nanostructures are studied by the timedependent density functional theory. The doping atoms include boron, nitrogen, aluminum, silicon, phosphorus, and sulfur atoms. The influences of the position and concentration of nitrogen dopants on the collective stimulation are investigated,and the effects of different types of doping atoms on the plasmonic stimulation are discussed. For different positions of nitrogen dopants, it is found that a higher degree of symmetry destruction is correlated with weaker optical absorption. In contrast, a higher concentration of nitrogen dopants is not correlated with a stronger absorption. Regarding different doping atoms, atoms similar to carbon atom in size, such as boron atom and nitrogen atom, result in less spectral attenuation. In systems with other doping atoms, the absorption is significantly weakened compared with the absorption of the pristine graphene nanostructure. Plasmon energy resonance dots of doped graphene lie in the visible and ultraviolet spectral range.The doped graphene nanostructure presents a promising material for nanoscaled plasmonic devices with effective absorption in the visible and ultraviolet range.     

非晶碳结构建模和电子结构的第一性原理研究

基于密度泛函理论，采用了一种更为精确的交换相关泛函OLYP(OPTX+LYP)，对密度范围从2.0到3.2 g/cm³的非晶碳进行结构建模. 模拟得到的5个碳网络结构无论从径向分布函数还是sp³含量都与实验符合得很好. 对非晶碳电子结构的研究表明费米能级附近的电子态密度主要是sp²碳原子的贡献. 随着密度的增加，sp³碳原子增加，费米能级附近的态密度越来越小. 小环结构增加了费米能级附近的电子态密度，缺陷态在费米能级形     

非晶碳结构建模和电子结构的第一性原理研究

基于密度泛函理论,采用了一种更为精确的交换相关泛函OLYP(OPTX+LYP),对密度范围从2.0到3.2 g/cm³的非晶碳进行结构建模. 模拟得到的5个碳网络结构无论从径向分布函数还是sp³含量都与实验符合得很好. 对非晶碳电子结构的研究表明费米能级附近的电子态密度主要是sp²碳原子的贡献. 随着密度的增加,sp³碳原子增加,费米能级附近的态密度越来越小. 小环结构增加了费米能级附近的电子态密度,缺陷态在费米能级形 关键词： 非晶碳 密度泛函理论 电子结构     

锯齿型石墨烯纳米带的能带研究

运用π电子紧束缚模型,具体研究了锯齿型石墨烯纳米带(ZGNRs)的边界结构对能带,特别是费米面附近的导带和价带电子的影响.计算了七种不同边界结构的ZGNRs的能带色散关系及费米面附近价带电子在原胞中各原子上的分布情况.计算结果表明:两边界都无悬挂原子的NN-ZGNRs,只有一边界有悬挂原子的DN-ZGNRs,两边界都有五边形环的SPP-ZGNRs和ASPP-ZGNRs为金属性.两边界都有悬挂原子的DD-ZGNRs,一边界为五边形环另一边界无悬挂原子的PN-ZGNRs和一边界为五边形环另一边界有悬挂原子的P 关键词： 锯齿型石墨烯纳米带 紧束缚模型 电子密度分布 缺陷结构     

Electronic and transport properties of boron-doped graphene nanoribbons

We report a spin polarized density functional theory study of the electronic and transport properties of graphene nanoribbons doped with boron atoms. We considered hydrogen terminated graphene (nano)ribbons with width up to 3.2 nm. The substitutional boron atoms at the nanoribbon edges (sites of lower energy) suppress the metallic bands near the Fermi level, giving rise to a semiconducting system. These substitutional boron atoms act as scattering centers for the electronic transport along the nanoribbons. We find that the electronic scattering process is spin-anisotropic; namely, the spin-down (up) transmittance channels are weakly (strongly) reduced by the presence of boron atoms. Such anisotropic character can be controlled by the width of the nanoribbon; thus, the spin-up and spin-down transmittance can be tuned along the boron-doped nanoribbons.     

第一性原理研究铝氮掺杂小半径碳纳米管

基于第一性原理的密度泛函理论,计算并分析了铝氮共掺杂小半径碳纳米管的电子结构.结果表明,铝氮共掺杂的情况下,更容易形成相邻的铝氮对.在掺杂的七种位置中,电子性质都发生了很大的变化,原来的金属性碳纳米管转变为半导体性质.为了更好的理解其电子性质的变化,我们分析其能带结构和态密度.