准一维纳米材料力—电—耦合和功能调控的物理力学研究
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摘要
低维纳米材料因为其诸多奇异的性质受到了国际科技界的普遍关注。因为量子效应,低维纳米材料往往展示出一般宏观材料难以具备的功能。准一维纳米材料因为在两个维度上存在尺度的限制,所以具有更显著的量子效应和超乎想象的功能。然而,纳米材料独特的力-电-磁耦合性质及其调控研究还处于相对初步的阶段,实际基底上有限纳米体系的功能和调控研究更为缺乏。本文基于第一原理密度泛函理论和半经验的紧束缚方法计算,对碳/氮化硼纳米管、石墨烯/氮化硼纳米带、有机金属纳米线等一系列准一维纳米材料性质进行了系统的物理力学研究。通过对这类准一维纳米材料施加各种物理场,如机械力、电场、磁场以及电荷或者基底引起的势场等,我们深入研究了它们的结构、电性和磁性的变化,得到了丰富的力电磁耦合规律。主要内容归纳如下:
(1)碳纳米管的力电磁耦合和氮化硼纳米带能隙的电场调制研究:建立了研究碳纳米管的机电磁耦合效应的紧束缚模型。使用该模型,发现在轴向磁场和单轴/扭转应变的共同作用下,碳纳米管从半导体转变至金属的所需施加的临界磁场强度与碳纳米管所受应变成线性变化关系。碳纳米管的磁化系数随着应变增加发生明显振荡,振荡的周期与碳纳米管的手性和直径相关。尤其重要的是,应变可使碳纳米管发生顺磁-反磁性转变。
采用第一原理计算发现无论宽度大小和边缘形状,氮化硼纳米带均为宽禁带的绝缘体,因此其功能性受到很大限制,不同于石墨烯纳米带;然而,通过施加横向电场,发现氮化硼纳米带的能隙随电场强度的增加急剧减小,而且在一定的临界电场强度下能隙可被完全关闭。纳米带越宽,能隙受电场调制越显著,使得关闭能隙所需的临界电场强度越小,因此这一发现具有诱人的应用前景。
(2)氮化硼纳米管的稳定性和电、磁性质研究:氮化硼纳米管被普遍认为是宽禁带的绝缘体,这不利于其用作电子元件。通过系统研究小直径氮化硼纳米管的稳定性和电子性质,发现最小直径为0.267 nm的(3,0)氮化硼纳米管在室温下具有很好的稳定性,这一尺度打破了0.3 nm直径的最小纳米管记录。重要的是,氮化硼纳米管在小直径条件下变成了半导体,且它们的电子性质和功函数强烈依赖于碳纳米管手性。这些特性与一般直径的纳米管性质截然不同。我们进一步通过拓扑氟化氮化硼纳米管,发现了其存在长程的铁磁性自旋序和高自旋极化的性质,且自旋极化随管径减小而急剧增加,甚至出现半金属的性质。施加径向变形可显著调制氟化氮化硼纳米管的自旋极化,有望用于设计机械可控的自旋器件。另一方面,因为大直径的氮化硼纳米管具有很好的绝缘性而碳纳米管具有很好的导电能力,我们提出了碳纳米管@氮化硼纳米管形成的同轴电缆模型,确定了该电缆最优的层间距,发现其优异的电缆功能和突出的抗机械变形能力。但是这种异质电缆实验上不便于制备,所以有必要提出一全新的同质同轴电缆。我们通过注入电子进入双壁氮化硼纳米管,发现随着双壁氮化硼纳米管直径的减小,出现反常的静电效应:注入的电子更多地分布于内管,而外管则趋向保持电中性。施加径向应变能够有效地增加大直径双壁管中内管的电荷比例,所以双壁氮化硼纳米管可成为天然的同质同轴电缆。
(3)石墨烯纳米带的磁电效应及其在硅基底上受偏压调制的电性研究:石墨烯纳米带的研究是最近进展最为迅速的材料之一。然而实际应用中,基底是不可缺少的元素。通过系统的第一原理计算,发现当单层石墨烯纳米带吸附于Si(001)基底,纳米带宽度小于一定值时,在最稳定吸附位点纳米带可由金属性转变为半导体性,而宽度较大的石墨烯纳米带则一直保持金属性。非常有趣的是,在外加偏压的作用下,双层石墨烯纳米带吸附于Si(001)基底上会出现强烈的磁电效应。通过偏压控制顶层Z-GNR的p-n转换,发现磁电系数可正负变换,导致载体可调的磁电耦合。这是在轻元素磁体中首次发现磁电效应,与报道的过渡金属相关磁体中的磁电效应具有截然不同的物理机制。除磁性之外,顶层纳米带的能隙也可以通过偏压有效地调节,甚至可引起半导体-金属转变等重要的功能性。以上研究体系中,磁性均集中于石墨烯纳米带,是否能将磁性引入硅基底中呢?发现当单层石墨烯纳米带吸附于Si(111)基底上时,可在硅基底上引起强烈的自旋磁性。磁性显著依赖于纳米带的宽度和侧向距离以及纳米带的吸附方向,且对Z-GNR平面施加垂直的压应力可有效调控硅表面磁性。这一发现为设计硅为基元的自旋器件提供了新途径。
(4)过渡金属萘三明治纳米线磁序的电荷调控研究:有机金属三明治纳米线在自旋电子学领域具有重要的应用价值,但如何调控这种纳米线的磁耦合是一挑战。利用第一原理计算我们首次发现钒萘三明治纳米线不仅具有高的结构稳定性,而且其磁序可通过注入电荷来调控,注入电子可使钒萘纳米线由原本的反铁磁性耦合转变为铁磁性耦合,而注入空穴能够进一步稳定原本的反铁磁性耦合。在+2电荷态下,我们还发现钒萘纳米线发生金属-绝缘体转变。另外不同的过渡金属元素组成这类三明治纳米线也会引起不同的磁序。这些发现为三明治纳米线用作可控的自旋输运元件提供了理论上的可能性。
Low-dimensional nanoscale materials have attracted a great deal of attention owing to their distinct properties. At this scale, strong quantum effect entails the materials unique functions that are not available in bulk counterparts. However, the study on coupling between material properties and external physical fields is still in infancy. Especially, the function modulation of finite nanosystems settled on substrates remains to be studied. In this thesis, using tight-binding approximation as well as first principles calculations based on density functional theory, we systematically study the physical mechanical properties of a series of quasi-one dimensional nanomaterials, including carbon and boron nitride nanotubes, graphene and boron nitride nanoribbons, and organometallic sandwich nanowires. In particular, we get deep insight into the change in structures, electronic and magnetic properties of these nanoscale materials upon the applications of external physical fields, such as mechanical field, electric field, magnetic field, and charge- or substrate-induced potential field. Ample phenomenen from the coupling of strain, electronic properties and magnetism are revealed in these materials. The findings are birefly concluded below:
(1) Electromagnetic effect in strained carbon nanotubes and energy gap modulation in boron nitride nanoribbons by electric field. We set up the tight binding model for studying the couling effects of uniaxial and torsional strains on the electronic and magnetic properties of single-walled carbon nanotubes. The strain-induced peaks of susceptibility are found in the carbon nanotubes; especially, paramagnetic-diamagnetic transition takes place at certain strains. The critical magnetic flux for semiconductor- metal transition changes linearly with strains depending on the chiralities of the tubes and the types of strains, mainly due to the tuning of the Van Hove singularities by the coupling of strains and magnetic flux.
We reveal by first-principles calculations that the BN nanoribbons remain insulators with large band gap, regardless of the ribbon width and edge structure, thereby limiting their functions for applications. However, by applying a transverse electric field, the energy gap of all BN nanoribbons can be significantly reduced and even completely closed at a critical field, which decreases with increasing ribbon width. So these findings promise practical applications.
(2) Study of stability, electronic and magnetic properties of boron nitride nanotubes. Boron nitride nanotube (BNNT) is usually regarded as an insulator and not suitable for designing electronic devices. By semi-empirical molecular dynamics simulations and ab initio total energy calculations, we predict that a freestanding (3,0) BNNT with a diameter of 2.7 ? can be stable well over room temperature, with remarkably higher stability than the experimentally reported (2,2) carbon nanotube. Importantly, small diameter BNNTs have become semiconductor and their electronic properties and work functions strongly depend on their chirality and diameter, exhibiting distinguished electronic properties from their large insulated family members. Moreover, we find that fluorine atoms topologically adsorbed on BNNTs can induce long-ranged ferromagnetic spin ordering along the tube, offering strong spin polarization around the Fermi level. The spin polarization increases significantly with decreasing tube radius, even giving rise to half-metal when the tube diameter is reduced to 3.3 ?. Applying radial strain to the fluorinated nanotube can efficiently modulate the ferromagnetic ordering, which enables the fluorinated BNNTs to function as piezomagnetic nanotubes. As normal-sized BNNTs can behave as excellent insulators, we propose a coaxial nanocable model consisting of carbon nanotube core and boron nitride nanotube sheath by ab initio calculations. We find the optimal interwall distance to be about 0.35 nm and the conductivity of the core carbon nanotube and the insulation of the boron nitride nanotube sheath are found to be rather tolerant to mechanical deformation. As such hybrid nanocable is impractical for mass production, it would be highly desirable to find a homogenous coaxial nanocable. Using first-principles calculations, we find that double-walled BNNTs could be natural homogeneous nanocables as injected electrons prefer abnormally to concentrate on the inner tube while the outer tube remains insulating. The ratio of extra electrons on the inner tube to total electron carriers in the double-walled BNNTs can be tuned widely by changing either the tube diameter or the local tube curvature through radial deformation.
(3) Magnetoelectric effect and bias-induced modulation of electronic properties in graphene nanoribbons on silicon substrates. Zigzag graphene nanoribbons have recently attracted much attenation, but the substrate is unavoidable in designing practical devices. By first-principles calculations, we find that the electronic properties of single-layered zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of zigzag chains across their width adsorbed perpendicularly to the Si dimer rows possess an energy gap, while wider Z-GNRs are metallic due to width-dependent interface hybridization. Moreover, we predict a magnetoelectric effect in bilayer graphene nanoribbons on silicon substrates. It is shown that an applied bias voltage can produce strong linear ME effect by driving charge transfer between the nanoribbons and substrate, thus tuning the exchange splitting of magnetic edge states; moreover, the bias induced n-to-p-type transition in the ribbon layer can switch the ME coefficient from negative to positive due to the unique symmetry of band structures. Also, the band gap of the top ribbon layer can be effectively modulated by the applied bias voltage, which can lead to a semiconductor-to-metal transition in the top magnetic semiconductor layer. In all above mentioned systems, the magnetic moment is highly concentrated on the GNR, how to introduce spins in the silicon substrate remains elusive. We find that high spin-polarization can be achieved on the Si(111)-(2×1) surface via chemisorption of graphene nanoribbons. The total magnetic moment on the Si surface strongly depends on the ribbon width and is thus tunable upon controlling lateral ribbon separation. The Si surface magnetization can sustain considerable vertical compression to the ribbons but also can be functionally switched at high ribbon deformation.
(4) Carrier-tunable magnetic ordering in vanadium-naphthaline sandwich nanowires. Organometallic sandwich nanowires (SWNs) have recently undergone a flurry of research interest due to their promising potential for future spintronic application. However, how to regulate the magnetic coupling of magnetic SWNs is little explored. We predicted from first-principles calculation the novel structures of NpTM2 SWNs (Np = naphthalene, TM = V, Mn, Ti, Nb, Sc). We show that the magnetic ordering in the NpV2 nanowire can be adjusted by changing its charge state. Its intrinsic antiferromagnetic ordering can be switched to ferromagnetic one by injecting electrons whereas injecting holes to the nanowire can further stabilize the antiferromagnetic state. In addition, the NpMn2 nanowire is ferromagnetic, the NpTi2, NpV2 and NpNb2 nanowires are antiferromagnetic, and the NpSc2 nanowire is nonmagnetic.
(1)碳纳米管的力电磁耦合和氮化硼纳米带能隙的电场调制研究:建立了研究碳纳米管的机电磁耦合效应的紧束缚模型。使用该模型,发现在轴向磁场和单轴/扭转应变的共同作用下,碳纳米管从半导体转变至金属的所需施加的临界磁场强度与碳纳米管所受应变成线性变化关系。碳纳米管的磁化系数随着应变增加发生明显振荡,振荡的周期与碳纳米管的手性和直径相关。尤其重要的是,应变可使碳纳米管发生顺磁-反磁性转变。
采用第一原理计算发现无论宽度大小和边缘形状,氮化硼纳米带均为宽禁带的绝缘体,因此其功能性受到很大限制,不同于石墨烯纳米带;然而,通过施加横向电场,发现氮化硼纳米带的能隙随电场强度的增加急剧减小,而且在一定的临界电场强度下能隙可被完全关闭。纳米带越宽,能隙受电场调制越显著,使得关闭能隙所需的临界电场强度越小,因此这一发现具有诱人的应用前景。
(2)氮化硼纳米管的稳定性和电、磁性质研究:氮化硼纳米管被普遍认为是宽禁带的绝缘体,这不利于其用作电子元件。通过系统研究小直径氮化硼纳米管的稳定性和电子性质,发现最小直径为0.267 nm的(3,0)氮化硼纳米管在室温下具有很好的稳定性,这一尺度打破了0.3 nm直径的最小纳米管记录。重要的是,氮化硼纳米管在小直径条件下变成了半导体,且它们的电子性质和功函数强烈依赖于碳纳米管手性。这些特性与一般直径的纳米管性质截然不同。我们进一步通过拓扑氟化氮化硼纳米管,发现了其存在长程的铁磁性自旋序和高自旋极化的性质,且自旋极化随管径减小而急剧增加,甚至出现半金属的性质。施加径向变形可显著调制氟化氮化硼纳米管的自旋极化,有望用于设计机械可控的自旋器件。另一方面,因为大直径的氮化硼纳米管具有很好的绝缘性而碳纳米管具有很好的导电能力,我们提出了碳纳米管@氮化硼纳米管形成的同轴电缆模型,确定了该电缆最优的层间距,发现其优异的电缆功能和突出的抗机械变形能力。但是这种异质电缆实验上不便于制备,所以有必要提出一全新的同质同轴电缆。我们通过注入电子进入双壁氮化硼纳米管,发现随着双壁氮化硼纳米管直径的减小,出现反常的静电效应:注入的电子更多地分布于内管,而外管则趋向保持电中性。施加径向应变能够有效地增加大直径双壁管中内管的电荷比例,所以双壁氮化硼纳米管可成为天然的同质同轴电缆。
(3)石墨烯纳米带的磁电效应及其在硅基底上受偏压调制的电性研究:石墨烯纳米带的研究是最近进展最为迅速的材料之一。然而实际应用中,基底是不可缺少的元素。通过系统的第一原理计算,发现当单层石墨烯纳米带吸附于Si(001)基底,纳米带宽度小于一定值时,在最稳定吸附位点纳米带可由金属性转变为半导体性,而宽度较大的石墨烯纳米带则一直保持金属性。非常有趣的是,在外加偏压的作用下,双层石墨烯纳米带吸附于Si(001)基底上会出现强烈的磁电效应。通过偏压控制顶层Z-GNR的p-n转换,发现磁电系数可正负变换,导致载体可调的磁电耦合。这是在轻元素磁体中首次发现磁电效应,与报道的过渡金属相关磁体中的磁电效应具有截然不同的物理机制。除磁性之外,顶层纳米带的能隙也可以通过偏压有效地调节,甚至可引起半导体-金属转变等重要的功能性。以上研究体系中,磁性均集中于石墨烯纳米带,是否能将磁性引入硅基底中呢?发现当单层石墨烯纳米带吸附于Si(111)基底上时,可在硅基底上引起强烈的自旋磁性。磁性显著依赖于纳米带的宽度和侧向距离以及纳米带的吸附方向,且对Z-GNR平面施加垂直的压应力可有效调控硅表面磁性。这一发现为设计硅为基元的自旋器件提供了新途径。
(4)过渡金属萘三明治纳米线磁序的电荷调控研究:有机金属三明治纳米线在自旋电子学领域具有重要的应用价值,但如何调控这种纳米线的磁耦合是一挑战。利用第一原理计算我们首次发现钒萘三明治纳米线不仅具有高的结构稳定性,而且其磁序可通过注入电荷来调控,注入电子可使钒萘纳米线由原本的反铁磁性耦合转变为铁磁性耦合,而注入空穴能够进一步稳定原本的反铁磁性耦合。在+2电荷态下,我们还发现钒萘纳米线发生金属-绝缘体转变。另外不同的过渡金属元素组成这类三明治纳米线也会引起不同的磁序。这些发现为三明治纳米线用作可控的自旋输运元件提供了理论上的可能性。
Low-dimensional nanoscale materials have attracted a great deal of attention owing to their distinct properties. At this scale, strong quantum effect entails the materials unique functions that are not available in bulk counterparts. However, the study on coupling between material properties and external physical fields is still in infancy. Especially, the function modulation of finite nanosystems settled on substrates remains to be studied. In this thesis, using tight-binding approximation as well as first principles calculations based on density functional theory, we systematically study the physical mechanical properties of a series of quasi-one dimensional nanomaterials, including carbon and boron nitride nanotubes, graphene and boron nitride nanoribbons, and organometallic sandwich nanowires. In particular, we get deep insight into the change in structures, electronic and magnetic properties of these nanoscale materials upon the applications of external physical fields, such as mechanical field, electric field, magnetic field, and charge- or substrate-induced potential field. Ample phenomenen from the coupling of strain, electronic properties and magnetism are revealed in these materials. The findings are birefly concluded below:
(1) Electromagnetic effect in strained carbon nanotubes and energy gap modulation in boron nitride nanoribbons by electric field. We set up the tight binding model for studying the couling effects of uniaxial and torsional strains on the electronic and magnetic properties of single-walled carbon nanotubes. The strain-induced peaks of susceptibility are found in the carbon nanotubes; especially, paramagnetic-diamagnetic transition takes place at certain strains. The critical magnetic flux for semiconductor- metal transition changes linearly with strains depending on the chiralities of the tubes and the types of strains, mainly due to the tuning of the Van Hove singularities by the coupling of strains and magnetic flux.
We reveal by first-principles calculations that the BN nanoribbons remain insulators with large band gap, regardless of the ribbon width and edge structure, thereby limiting their functions for applications. However, by applying a transverse electric field, the energy gap of all BN nanoribbons can be significantly reduced and even completely closed at a critical field, which decreases with increasing ribbon width. So these findings promise practical applications.
(2) Study of stability, electronic and magnetic properties of boron nitride nanotubes. Boron nitride nanotube (BNNT) is usually regarded as an insulator and not suitable for designing electronic devices. By semi-empirical molecular dynamics simulations and ab initio total energy calculations, we predict that a freestanding (3,0) BNNT with a diameter of 2.7 ? can be stable well over room temperature, with remarkably higher stability than the experimentally reported (2,2) carbon nanotube. Importantly, small diameter BNNTs have become semiconductor and their electronic properties and work functions strongly depend on their chirality and diameter, exhibiting distinguished electronic properties from their large insulated family members. Moreover, we find that fluorine atoms topologically adsorbed on BNNTs can induce long-ranged ferromagnetic spin ordering along the tube, offering strong spin polarization around the Fermi level. The spin polarization increases significantly with decreasing tube radius, even giving rise to half-metal when the tube diameter is reduced to 3.3 ?. Applying radial strain to the fluorinated nanotube can efficiently modulate the ferromagnetic ordering, which enables the fluorinated BNNTs to function as piezomagnetic nanotubes. As normal-sized BNNTs can behave as excellent insulators, we propose a coaxial nanocable model consisting of carbon nanotube core and boron nitride nanotube sheath by ab initio calculations. We find the optimal interwall distance to be about 0.35 nm and the conductivity of the core carbon nanotube and the insulation of the boron nitride nanotube sheath are found to be rather tolerant to mechanical deformation. As such hybrid nanocable is impractical for mass production, it would be highly desirable to find a homogenous coaxial nanocable. Using first-principles calculations, we find that double-walled BNNTs could be natural homogeneous nanocables as injected electrons prefer abnormally to concentrate on the inner tube while the outer tube remains insulating. The ratio of extra electrons on the inner tube to total electron carriers in the double-walled BNNTs can be tuned widely by changing either the tube diameter or the local tube curvature through radial deformation.
(3) Magnetoelectric effect and bias-induced modulation of electronic properties in graphene nanoribbons on silicon substrates. Zigzag graphene nanoribbons have recently attracted much attenation, but the substrate is unavoidable in designing practical devices. By first-principles calculations, we find that the electronic properties of single-layered zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of zigzag chains across their width adsorbed perpendicularly to the Si dimer rows possess an energy gap, while wider Z-GNRs are metallic due to width-dependent interface hybridization. Moreover, we predict a magnetoelectric effect in bilayer graphene nanoribbons on silicon substrates. It is shown that an applied bias voltage can produce strong linear ME effect by driving charge transfer between the nanoribbons and substrate, thus tuning the exchange splitting of magnetic edge states; moreover, the bias induced n-to-p-type transition in the ribbon layer can switch the ME coefficient from negative to positive due to the unique symmetry of band structures. Also, the band gap of the top ribbon layer can be effectively modulated by the applied bias voltage, which can lead to a semiconductor-to-metal transition in the top magnetic semiconductor layer. In all above mentioned systems, the magnetic moment is highly concentrated on the GNR, how to introduce spins in the silicon substrate remains elusive. We find that high spin-polarization can be achieved on the Si(111)-(2×1) surface via chemisorption of graphene nanoribbons. The total magnetic moment on the Si surface strongly depends on the ribbon width and is thus tunable upon controlling lateral ribbon separation. The Si surface magnetization can sustain considerable vertical compression to the ribbons but also can be functionally switched at high ribbon deformation.
(4) Carrier-tunable magnetic ordering in vanadium-naphthaline sandwich nanowires. Organometallic sandwich nanowires (SWNs) have recently undergone a flurry of research interest due to their promising potential for future spintronic application. However, how to regulate the magnetic coupling of magnetic SWNs is little explored. We predicted from first-principles calculation the novel structures of NpTM2 SWNs (Np = naphthalene, TM = V, Mn, Ti, Nb, Sc). We show that the magnetic ordering in the NpV2 nanowire can be adjusted by changing its charge state. Its intrinsic antiferromagnetic ordering can be switched to ferromagnetic one by injecting electrons whereas injecting holes to the nanowire can further stabilize the antiferromagnetic state. In addition, the NpMn2 nanowire is ferromagnetic, the NpTi2, NpV2 and NpNb2 nanowires are antiferromagnetic, and the NpSc2 nanowire is nonmagnetic.
引文
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