First-principle study of the structural,electronic,and optical properties of SiC nanowires

We preform first-principle calculations for the geometric, electronic structures and optical properties of SiC nanowires(NWs). The dielectric functions dominated by electronic interband transitions are investigated in terms of the calculated optical response functions. The calculated results reveal that the SiC NW is an indirect band-gap semiconductor material except at a minimum SiC NW(n = 12) diameter, showing that the NW(n = 12) is metallic. Charge density indicates that the Si–C bond of SiC NW has mixed ionic and covalent characteristics: the covalent character is stronger than the ionic character, and shows strong s–p hybrid orbit characteristics. Moreover, the band gap increases as the SiC NW diameter increases. This shows a significant quantum size and surface effect. The optical properties indicate that the obvious dielectric absorption peaks shift towards the high energy, and that there is a blue shift phenomenon in the ultraviolet region. These results show that SiC NW is a promising optoelectronic material for the potential applications in ultraviolet photoelectron devices.     

Structural,electronic,and optical properties of hexagonal and triangular SiC NWs with different diameters

Silicon carbide(SiC) is a wideband gap semiconductor with great application prospects,and the SiC nanomaterials have attracted more and more attention because of their unique photoelectric properties.According to the first-principles calculations,we investigate the effects of diameter on the electronic and optical properties of triangular SiC NWs(T-NWs)and hexagonal SiC NWs(H-NWs).The results show that the structure of H-NWs is more stable than T-NWs,and the conduction band bottom of H-NWs is more and more deviated from the valence band top,while the conduction band bottom of T-NWs is closer to the valence band top.What is more,H-NWs and T-NWs have anisotropic optical properties.The result may be helpful in developing the photoelectric materials.     

Electronic and structural properties of N-vacancy in AlN nanowires: A first-principles study

The stability and electronic structures of AlN nanowires with and without N-vacancy are investigated using firstprinciples calculations.We find that there is an inverse correlation between formation energy and diameter in ideal AlN nanowires.After calculating the formation energies of N-vacancy at different sites in AlN nanowires with different diameters,we find that the N-vacancy prefers to stay at the surface of the nanowires and it is easier to fabricate them under Al-rich conditions.Through studying the electronic properties of AlN nanowires with N-vacancies,we further find that there are two isolated bands in the deep part of the band gap,one of them is fully occupied and the other is half occupied.The charge density indicates that the half-fully occupied band arises from the Al at the surface,and this atom becomes an active centre.     

Comparative study on transport properties and scattering mechanism of group III doped SiC nanotube

The third group of elements is the acceptor of P-type silicon carbide (SiC). Therefore, studying the transport properties of group III doped SiC nanotube (SiCNTs) and revealing the carrier scattering mechanism have important scientific significance for improving the photoelectric properties and promoting the development of SiC nano-devices. In this article, the lattice structure and transport properties of IIIA-doped SiCNTs are investigated systematically using density functional theory. According to the first principle data, we calculate the temperature characteristics of the conductivity, carrier concentration, and mobility, then, analyze the contributions of optical phonon, ionized impurity, neutral impurity and inter-carrier scattering to the mobility. The calculation results show that the conductivity of IIIA-doped SiCNTs decreased with increasing temperature in the temperature range below 200 K, above 200 K, the conductivity increases with increasing temperature. The main scattering mechanisms are optical phonon scattering and neutral impurity scattering. In application, this results will help the selection of SiCNTs acceptor.     

Electronic transport properties of lead nanowires

Lead nanowire occupies a very important position in an electronic device. In this study, a genetic algorithm(GA)method has been used to simulate the Pb nanowire. The result shows that Pb nanowires are a multishell cylinder. Each shell consists of atomic rows wound up helically side by side. The quantum electron transport properties of these structures are calculated based on the non-equilibrium Green function(NEGF) combined with the density functional theory(DFT),which indicate that electronic transport ability increases gradually with the atomic number increase. In addition, the thickest nanowire shows excellent electron transport performance. It possesses great transmission at the Fermi level due to the strongest delocalization of the electronic state. The results provide valuable information on the relationship between the transport properties of nanowires and their diameter.     

合成温度对Ce掺杂SiC纳米线的制备及场发射性能的影响研究

本文利用化学气相反应(CVR)法, 系统研究了不同温度对Ce掺杂的SiC纳米线及其场发射性能的影响规律. 利用扫描电镜(SEM)、透射电镜(TEM)、选区电子衍射(SAED)、X射线衍射(XRD)对所得产物进行了表征, 并对其场发射性能进行了测试. 结果表明: 所得产物为具有立方结构的β-SiC晶体, 随着温度的升高, 纳米线逐渐变的弯曲, Ce的含量降低, 产物的开启电场和阈值电场先升高后降低. 当合成温度为1250 ℃, Ce的含量为0.27 at%, 产物的场发射性能最佳,开启电场和阈值电场分别为2.5 V/μm和5.2 V/μm. 关键词： 合成温度 SiC纳米线 场发射性能     

Ni掺杂浓度对硅纳米线光电性质的影响

利用基于密度泛函理论的第一性原理,对不同直径和浓度Ni掺杂硅纳米线的形成能、能带结构、态密度和光学性质进行了计算,结果表明：杂质Ni的形成能随硅纳米线直径的减小和掺杂浓度的降低而下降,这说明直径越大的硅纳米线掺杂越困难,杂质浓度越高的硅纳米线越不稳定. Ni掺杂在费米能级附近及带隙中引入杂质能级,其主要来自Ni的3d轨道,杂质能级扩展成杂质带,改变Ni的掺杂浓度可改变硅纳米线的带隙,改善其导电性. 另外,还发现掺杂浓度明显改变了硅纳米线的吸收强度和宽度.     

First-principles study of the electronic and optical properties of ZnO nanowires

The geometric, energetic, electronic structures and optical properties of ZnO nanowires (NWs) with hexagonal cross sections are investigated by using the first-principles calculation of plane wave ultra-soft pseudo-potential technology based on the density functional theory (DFT). The calculated results reveal that the initial Zn-O double layers merge into single layers after structural relaxations, the band gap and binding energies decrease with the increase of the ZnO nanowire size. Those properties show great dimension and size dependence. It is also found that the dielectric functions of ZnO NWs have different peaks with respect to light polarization, and the peaks of ZnO NWs exhibit a significant blueshift in comparison with those of bulk ZnO. Our results gives some reference to the thorough understanding of optical properties of ZnO, and also enables more precise monitoring and controlling during the growth of ZnO materials to be possible.     

First-principles study on the electronic transport properties of M/SiC Schottky junctions (M=Ag,Au and Pd)

In this work, we investigate the electronic transport properties of M/SiC Schottky junctions (M=Ag, Au and Pd). The results show that the band structures of hydrogenated zigzag SiC nanoribbons (ZSiCNRs) and hydrogenated armchair SiC nanoribbons (ASiCNRs) are almost unaffected by their width changes. When the hydrogenated 7-ASiCNR is directly connected to the Ag, Au and Pd electrode, the transmission spectra of three metal-semiconductor junctions show that the Fermi level of metal is pinned to a fixed position in the semiconductor band gap of hydrogenated 7-ASiCNR. The nearly same rectifying current-voltage characteristics are found in three metal-semiconductor junctions. The average rectification ratios of three M/SiC Schottky junctions are all in the neighborhood of 10⁶. In other word, the M/SiC Schottky junction has remarkable application prospect as the candidate for Schottky Diode.     

Electronic and optical properties of Au-doped Cu_2O:A first principles investigation

The Cu2O and Au-doped Cu2O films are prepared on MgO(001) substrates by pulsed laser deposition. The X-ray photoelectron spectroscopy proves that the films are of Au-doped Cu2O. The optical absorption edge decreases by 1.6%after Au doping. The electronic and optical properties of pure and Au-doped cuprite Cu2O films are investigated by the first principles. The calculated results indicate that Cu2O is a direct band-gap semiconductor. The scissors operation of 1.64 eV has been carried out. After correcting, the band gaps for pure and Au doped Cu2O are about 2.17 eV and2.02 eV, respectively, decreasing by 6.9%. All of the optical spectra are closely related to the dielectric function. The optical spectrum red shift corresponding to the decreasing of the band gap, and the additional absorption, are observed in the visible region for Au doped Cu2O film. The experimental results are generally in agreement with the calculated results.These results indicate that Au doping could become one of the more important factors influencing the photovoltaic activity of Cu2O film.     

Alloying InAs and InP nanowires for optoelectronic applications: A first principles study

The capability of nanowires to relieve the stress introduced by lattice mismatching through radial relaxation opens the possibility to search for devices for optoelectronic applications. However, there are difficulties to fabricate, and therefore to explore the properties of nanowires with narrow diameters. Here we apply first principles calculations to study the electronic and optical properties of narrow InAs_1 − xP_x nanowires. Our results show that the absorption threshold can be pushed to near-ultraviolet region, and suggests that arrays of these nanowires with different diameters and compositions could be used as devices acting from the mid-infrared to the near-ultraviolet region.     

多壳层铜纳米线结构和电子特性的第一性原理研究

基于密度泛函理论框架下的第一性原理计算,系统地研究了多壳层Cu纳米线的稳定结构和电子特性.得到不同线径多壳层Cu纳米线的平衡态晶格常数相差不大,都表现出金属特性,且其单原子平均结合能和量子电导随着纳米线直径的增加而增加.纳米线中内壳层Cu原子表现出体相结构Cu原子相似的电子特性,而表面壳层由于配位数的减少,其3d态能量范围变窄且整体向费米能级发生移动.电荷密度分析表明,相对于体相Cu晶体中原子间的相互作用,纳米线表面壳层Cu原子与其最近邻原子间的相互作用明显增强.     

Uniaxial strain-modulated electronic structures of CdX (X = S,Se, Te) from first-principles calculations:A comparison between bulk and nanowires

Using first-principles calculations based on density functional theory, we systematically study the structural deformation and electronic properties of wurtzite CdX(X = S, Se, Te) bulk and nanowires(NWs) under uniaxial [0001] strain. Due to the intrinsic shrinking strain induced by surface contraction, large NWs with {10ˉ10} facets have heavy hole(HH)-like valence band maximum(VBM) states, while NWs with {11ˉ20} facets have crystal hole(CH)-like VBM states. The external uniaxial strain induces an HH–CH band crossing at a critical strain for both bulk and NWs, resulting in nonlinear variations in band gap and hole effective mass at VBM. Unlike the bulk phase, the critical strain of NWs highly depends on the character of the VBM state in the unstrained case, which is closely related to the size and facet of NWs. The critical strain of bulk is at compressive range, while the critical strain of NWs with HH-like and CH-like VBM appears at compressive and tensile strain, respectively. Due to the HH–CH band crossing, the charge distribution of the VBM state in NWs can also be tuned by the external uniaxial strain. Despite the complication of the VBM state, the electron effective mass at conduction band minimum(CBM) of NWs shows a linear relation with the CBM–HH energy difference, the same as the bulk material.     

镍掺杂硅纳米线电子结构和光学性质的第一性原理研究

利用基于密度泛函理论的第一性原理计算,对镍掺杂硅纳米线的结构稳定性、电子与光学性质进行了研究.结果表明:Ni容易占据硅纳米线表面的替代位置.镍掺杂后的硅纳米线引入了杂质能级,杂质能级主要来源于Ni的3d电子的贡献.由于Ni的3d态和Si的3p态的耦合作用,使禁带宽度变窄.掺杂后的硅纳米线在低能区出现了一个较强的吸收峰,且吸收带出现宽化现象. 关键词： 硅纳米线 掺杂 电子结构 光学性质     

Pressure-induced phase transition and electronic properties of AlN nanowires: an ab initio study

The structural stability of AlN nanowires have been analyzed in wurtzite (B4), zincblende (B3), rocksalt (B1) and CsCl (B2) type phases using density functional theory based ab initio approach. The total energy calculations have been performed in a self-consistent manner using local density approximation as exchange correlation functional. The analysis finds the B4 type phase as most stable amongst the other phases taken into consideration and observes the structural phase transition from B4?→?B3, B4?→?B1, B4?→?B2, B3?→?B1 and B3?→?B2 at 42.7, 76.54, 142, 30.4 and 108.9?GPa respectively. Lattice parameter, bulk modulus and pressure derivatives of AlN nanowires have also been calculated for all the stable phases. The electronic band structure analysis of AlN nanowires shows a semiconducting nature in its B4, B3 and B1 type phases, whereas the B2 type phase is found to be metallic.     

第一性原理研究hcp-C3碳体环材料的力学性质

为探索新型高强度材料, 使用第一性原理方法研究了hcp-C3碳体环材料的晶体结构、电子性质与力学性质. 结构计算与电子性质分析表明, 基于特殊的分子结构, 碳体环结构中出现了变形的sp³杂化形式. 这使得hcp-C3碳体环结构中力学特性具有明显的方向依赖性. 力学性质计算表明, 沿着[0001]晶向, 碳体环结构的弹性模量达到1033 GPa, 抗拉强度达到124.17 GPa, 抗压强度达到381.83 GPa, 沿[2110]晶向的抗压强度达到了458.34 GPa, 从而显示了hcp-C3碳体环材料优秀的力学性质. hcp-C3碳体环材料可作为新型的高强度材料而使用.     

Elastic,mechanical, electronic properties and hardness of Nb2AsC from first principles

The study aims at the elastic, mechanical, electronic properties and hardness of Nb₂AsC using first principles based on the density functional theory method within the generalised gradient approximation. The calculated lattice parameters of Nb₂AsC are in good agreement with the experimental data. The five independent elastic constants are firstly calculated as a function of pressure, and our results indicate that it is mechanically stable in the applied pressure. The elastic anisotropy is examined through the computation of the direction dependence of Young's modulus. The pressure dependences of the bulk modulus, shear modulus, average velocity of acoustic waves and Debye temperature of Nb₂AsC are systematically investigated. The band structure and density of states are discussed, and the results show that the strong hybridisations C p–Nb d and As p–Nb d would be beneficial to the structure stability of Nb₂AsC. Based on the Mulliken population analysis, the hardness of Nb₂AsC is predicted.     

Electronic,dielectric and mechanical properties of MoS2/SiC hybrid bilayer: A first principle study

The electronic, mechanical and dielectric properties of lateral MoS₂/SiC heterobilayer are investigated using first principles calculations. Among various stacking conformations, the energetically favorable stackings namely AA₂ and AB′₁ have been considered in the present study. The band gap of the heterobilayer shows reduction as compared to constituent monolayers which also remains stacking dependent. The electronic band-gap is further tunable by applying mechanical strain and perpendicular electric field that rendered heterostructures from semiconductor to metal at critical value of applied strain/field. The stacking of heterobilayer strongly influence its mechanical properties e.g. ultimate tensile strength of considered two favorable stacking differ by more than 50%; the ultimate tensile strain of 17% and 21% respectively has been calculated for two different stackings. The static dielectric constant also shows tunability on heterostructuring the constituent monolayers as well as applying strain and field. These tunable properties of MoS₂/SiC may be useful for the device applications at nanoscale.     

Effects of aluminum vacancies on electronic structure and optical properties of Ta4AlC3: A first principles study

We investigated the effect of aluminum vacancies (V_Al) on the structural, electronic and optical properties of Ta₄Al_1−xC₃ (x=0, 0.25, 0.5, 0.75) based on the first-principle calculation using density functional theory. We found that the lattice constant a remains almost unchanged with the variation of V_Al concentration, while c and c/a ratio decrease with increasing V_Al concentration. Moreover V_Al induced local distortions have significant influence on the electronic and optical properties of Ta₄AlC₃, especially beyond the critical V_Al concentration (x=0.5). On the other hand, the presence of V_Al can improve the dielectric properties of Ta₄AlC₃. From the optical properties analysis, we predicted that Ta₄Al_1−xC₃ is not suitable as a coating material to avoid solar heating.     

Electronic and magnetic properties of single-wall GeC nanotubes filled with iron nanowires

Under GGA, the structural, electronic and magnetic properties of single-wall (8, 8) GeC nanotubes filled with iron Fe_n nanowires (n = 5, 9, 13 and 21) have been investigated systematically using the first-principles PAW potential within DFT. We find that the initial shapes of the Fe₅@(8, 8), Fe₉@(8, 8) and Fe₁₃@(8, 8) systems are preserved without any visible changes after optimization. But for the Fe₂₁@(8, 8) system, the initial shapes are distorted largely for both nanowire and nanotube. The binding processes of Fe_n@(8, 8) systems are exothermic, and Fe₅@(8, 8) system is the most stable structure. The pristine (8, 8) GeCNT is nonmagnetic and direct semiconductor with a wide band gap of about 2.65 eV. Projected densities of states onto different shell Fe atoms show that the separation between the bonding and antibonding d states is reduced as going from the core Fe atom to the outermost shell Fe atom. The spin polarization of the Fe_n@(8, 8) systems and free-standing nanowires are higher than that in bulk Fe. And the spin polarization generally decreases with the number n of the Fe atoms increasing for both the Fe_n@(8, 8) systems and free-standing nanowires. Both the largest spin polarization value itself and not more decrease with respect to value of free-standing Fe₅ nanowire suggest the Fe₅@(8, 8) system could be of interest for the use in electron spin injection. The magnetism is mainly confined within the inner Fe nanowire for these combined systems. More importantly, the Fe₅ nanowire encapsulated inside (8, 8) GeCNT is under the protection of the GeCNT to prevent from oxidation, thus may stably exist in atmosphere for long time and can be expected to have potential applications in building nanodevices.