一维氧化锌纳米结构物性研究
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摘要
ZnO纳米材料因为其丰富的结构形貌，以及其优异的物理化学性能，在实验和理论方面都引起了人们的广泛关注。其中一维ZnO纳米结构因其存在显著的量子限制效应与表面效应，以及在构建新一代电子和光电器件中的巨大潜在应用，迅速成为人们研究的重点。本文采用基于密度泛函的第一性原理方法系统研究了化学掺杂或施加外电场对一维ZnO纳米结构的原子结构、电子结构和磁学性质的调控作用，为实现一维ZnO纳米材料在纳米电子和光电领域的应用提供了重要的理论指导。同时，我们还拓展研究了电场和外力场对MoS_2纳米管的带隙调控。主要的研究内容归纳如下：
利用密度泛函理论，我们系统研究了单个C原子取代一个O原子的锯齿型ZnO纳米带的结构稳定性、能带结构和d~0磁性。我们发现掺杂C原子的形成能强烈依赖于C原子的位置：对于H钝化的ZnO纳米带，C原子更易于掺杂在靠近O终结边的位置；而对于未钝化ZnO纳米带，C更容易替代靠近Zn终结边位置的O原子。我们根据锯齿型ZnO纳米带沿带宽方向具有的极性特点，提出了简单的电容器模型，对上述现象进行了定性解释。同时研究表明C掺杂的ZnO纳米带可以表现出d~0磁性，磁矩主要集中在C原子上，并且在不同的掺杂位置，C原子表现出不同的磁矩，这主要是因为在不同掺杂位置处C-Zn键的平均键长不同，由此引起C原子成键性质不同而导致的。另外我们也发现C掺杂位置不同的ZnO纳米带也表现出不同的电子结构特性，甚至可以实现半导体-半金属-金属的转变。可调的电子结构和磁学特性使C掺杂的ZnO纳米带在自旋电子器件方面表现出重要的潜在应用价值。
我们利用密度泛函理论系统研究了在横向电场作用下单壁ZnO纳米管的结构特点和电子特性。在横向电场作用下，ZnO纳米管沿电场方向由圆形形变为椭圆形。我们发现结构形变主要是由于电场的作用使不同位置处键长改变不同，进而使键角发生变化而引起的。管径的纵横比强烈依赖于管径和横向电场强度的大小，而对纳米管的手性并不敏感。ZnO纳米管的带隙随着电场的增加而单调的减小，带隙的变化随管径的增大而增大，而带隙的变化不依赖于纳米管的手性。我们得出了ZnO纳米管的带隙随电场变化的函数关系式。同时我们也发现径向形变和电场的耦合效应减弱了带隙的减小。这些研究对于理解ZnO纳米管的力电耦合效应以及其在光电器件方面的潜在应用都有重要的意义。
我们利用密度泛函理论系统研究了横向电场对各种ZnO纳米线和面心纳米管的电子结构的影响。研究表明ZnO纳米线和面心纳米管的带隙随着电场的增加单调的减小，并且带隙的变化率随纳米线的直径和纳米管的管径的增加，以及纳米管壁厚的减小而增大，尤其是电场强度足够强时，甚至可以实现半导体到金属的转变。ZnO纳米结构的带隙随电场的变化和电偶极矩随电场的变化是一致的，同时我们也可以从电场作用下不同势能区电子能级发生倾斜的角度来理解带隙的减小。而且我们也发现ZnO纳米线和纳米管的电子和空穴有效质量可以通过电场进行有效的调控。这些研究为设计和发展基于ZnO纳米结构的微电子和光电器件提供了重要的指导作用。
我们利用密度泛函理论系统研究了横向电场对MoS_2纳米管的形貌和电子性质的影响，以及在外部应力作用下MoS_2纳米管的带隙变化。研究表明在横向电场的作用下，不同手性的纳米管的带隙随电场强度的增加单调的减小，最终发生半导体到金属的转变；在横向电场的作用下，不同手性纳米管的横截面由圆形形变为椭圆形，其纵横比的大小依赖于纳米管的管径和电场强度；同时我们也发现电场诱导的径向形变加强了电场导致的带隙的减小。在径向压缩的情况下，不同手性的纳米管的带隙变化很小。在轴向拉伸情况下，锯齿型和扶手椅型纳米管的带隙均表现为线性的减小；而在轴向压缩的情况下，锯齿型和扶手椅型纳米管的带隙表现不同的变化规律。这些研究为发展基于MoS_2纳米管的光电器件提供了重要的指导作用。
Owing to the numerous nanostructures and the excellent physical and chemical properties, zincoxide (ZnO) nanostructures have attracted extensive attention from both experimental and theoreticalsides. Among them, one-dimensional ZnO nanostructures quickly become the focus of the presentstudies due to strong quantum confinement effects, surface effects and the important application inbuilding the future electronic and optoelectronic nanodevices. In this thesis, using the first-principlescalculations on the basis of density functional theory, we investigate systematically the modulation ofchemical doping and external electric field on the structure, electronic structures and magnetism ofone-dimensional ZnO nanostructures, which provides important theory guidance for realizing thenanoelectronic and optoelectronic nanodevices of one-dimensional ZnO nanostructures. Moreover, wehave also studied the band gap modulation of MoS_2nanotubes by applying the electric field and strain.Our main results are summarized as follows:
Using density functional theory calculations, we have systematically studied the structuralstability, energy band structrue and d~0magnetism of zigzag ZnO nanoribbons with a single C atomsubstituting one O atom. We find that the formation energy of C dopant depends strongly on theposition: the doped C atom close to O terminated edge is most favorable energetically forH-passivated zigzag ZnO nanoribbons, whereas the doped C atom prefers to substitute the O atomnear Zn terminated edge for unpassivated zigzag ZnO nanoribbons. These features are qualitativelyexplained using a simple capacitor model, which is proposed according to the polar property of thezigzag ZnO nanoribbon along the direction of the width. At the same time, the studies show that the Cdoped ZnO nanoribbons have d~0magnetism, and the magnetization of the ZnO nanoribbons mainlyfocus on the C atom, also the C has the different magnetization in different doping site, which isbecause that average Zn-C bond length is different in different doping site, so the nature of C-Zn bondis different. Moreover, we also find the electronic structure of the C doped ZnO nanoribbon isdifferent with different C doping site, even we can get the semiconductor-half metal-metal transitionin C doped ZnO nanoribbons. The C doped ZnO nanoribbons with tunable electronic structure andmagnetic properties might have important application in promising spintronics device.
We have investigated extensively the structures and electronic properties of the single walledZnO nanotubes (NTs) under the transverse electric field using the density functional theory. Under thetransverse electric field, the circular cross-sections of ZnO NTs are deformed to elliptic along the direction of the electric field. We found that the radial deformation is mainly due to the change ofbond angles induced by the different change of bond length in different site under the electric field.Tube aspect ratio strongly denpends on the diameter and the transverse electric field strength, but it isinsensitive to the tube chirality. The band gap for the ZnO NTs reduces monotonically with increasingthe electric field strength, the change of the band gap increases with increasing the diameters of thenanotubes, but it is insensitive to the tube chirality. The function between the band gap of ZnOnanotube and the electric field was established. We also found that the coupling effect of the electricfield and the radial deformation weaken the reduction of the band gap. These results might haveimportant implications in understanding the electromechanical coupling effect of the ZnO NTs andutilizing them as building blocks for the future optoelectronic nanodevice.
We have systematically studied the electronic properties of the various ZnO nanowires (NWs)and faceted NTs under a transverse electric field using the density functional theory. The band gaps ofthe ZnO NWs and NTs reduce gradually with increasing the electric field strength, and the variation isfaster with increasing the diameters and decreasing the wall thickness for the NWs and NTs,especially, leading the semiconductor-metal transition when the electric field strength is strongenough, which is related with the variation of the dipole moment under the electric field, at the sametime, we can also explain the reduction of the bandgap under the electric field according to the tilt ofthe energy level in different potential region. Moreover, the effective masses of the electron and holefor the ZnO NWs and NTs can be modulated by the electric field. These studies provide usefulguidance for designing future microelectronic and optoelectronic nanodevices based on the ZnOnanostructures.
Using density functional theory calculations, we systematically investigated the structures andthe electronic properties of the MoS_2nanotubes under the transverse electric field and the variationsof the band gaps for the MoS_2nanotubes under the strain. Under the transverse electric field, the bandgaps of the naotubes with different chiralities reduce monotonically with increasing the electric fieldstrength, eventually leading the semiconductor-metal transition; the circular cross-sections of theMoS_2nanotubes with different chiralities are deformed to elliptic under the transverse electric field,and the aspect ratios depend on the diameters of nanotubes and the electric field strength. At the sametime, we find that the radial deformation under the electric field strengthen the decreasing of the bandgap induced by the electric field. Under radial compressive strain, the variations of the band gaps forthe nanotubes with different chiralities are small. Under the tensile axial strain, the band gaps of thezigzag and armchair nanotubes decrease linearly; while under the compressive axial strain, the changes of the band gaps for zigzag and armchair nanotubes are different. These studies provideimportant guidance for designing future optoelectronic nanodevices based on the MoS_2nanotubes.
利用密度泛函理论，我们系统研究了单个C原子取代一个O原子的锯齿型ZnO纳米带的结构稳定性、能带结构和d~0磁性。我们发现掺杂C原子的形成能强烈依赖于C原子的位置：对于H钝化的ZnO纳米带，C原子更易于掺杂在靠近O终结边的位置；而对于未钝化ZnO纳米带，C更容易替代靠近Zn终结边位置的O原子。我们根据锯齿型ZnO纳米带沿带宽方向具有的极性特点，提出了简单的电容器模型，对上述现象进行了定性解释。同时研究表明C掺杂的ZnO纳米带可以表现出d~0磁性，磁矩主要集中在C原子上，并且在不同的掺杂位置，C原子表现出不同的磁矩，这主要是因为在不同掺杂位置处C-Zn键的平均键长不同，由此引起C原子成键性质不同而导致的。另外我们也发现C掺杂位置不同的ZnO纳米带也表现出不同的电子结构特性，甚至可以实现半导体-半金属-金属的转变。可调的电子结构和磁学特性使C掺杂的ZnO纳米带在自旋电子器件方面表现出重要的潜在应用价值。
我们利用密度泛函理论系统研究了在横向电场作用下单壁ZnO纳米管的结构特点和电子特性。在横向电场作用下，ZnO纳米管沿电场方向由圆形形变为椭圆形。我们发现结构形变主要是由于电场的作用使不同位置处键长改变不同，进而使键角发生变化而引起的。管径的纵横比强烈依赖于管径和横向电场强度的大小，而对纳米管的手性并不敏感。ZnO纳米管的带隙随着电场的增加而单调的减小，带隙的变化随管径的增大而增大，而带隙的变化不依赖于纳米管的手性。我们得出了ZnO纳米管的带隙随电场变化的函数关系式。同时我们也发现径向形变和电场的耦合效应减弱了带隙的减小。这些研究对于理解ZnO纳米管的力电耦合效应以及其在光电器件方面的潜在应用都有重要的意义。
我们利用密度泛函理论系统研究了横向电场对各种ZnO纳米线和面心纳米管的电子结构的影响。研究表明ZnO纳米线和面心纳米管的带隙随着电场的增加单调的减小，并且带隙的变化率随纳米线的直径和纳米管的管径的增加，以及纳米管壁厚的减小而增大，尤其是电场强度足够强时，甚至可以实现半导体到金属的转变。ZnO纳米结构的带隙随电场的变化和电偶极矩随电场的变化是一致的，同时我们也可以从电场作用下不同势能区电子能级发生倾斜的角度来理解带隙的减小。而且我们也发现ZnO纳米线和纳米管的电子和空穴有效质量可以通过电场进行有效的调控。这些研究为设计和发展基于ZnO纳米结构的微电子和光电器件提供了重要的指导作用。
我们利用密度泛函理论系统研究了横向电场对MoS_2纳米管的形貌和电子性质的影响，以及在外部应力作用下MoS_2纳米管的带隙变化。研究表明在横向电场的作用下，不同手性的纳米管的带隙随电场强度的增加单调的减小，最终发生半导体到金属的转变；在横向电场的作用下，不同手性纳米管的横截面由圆形形变为椭圆形，其纵横比的大小依赖于纳米管的管径和电场强度；同时我们也发现电场诱导的径向形变加强了电场导致的带隙的减小。在径向压缩的情况下，不同手性的纳米管的带隙变化很小。在轴向拉伸情况下，锯齿型和扶手椅型纳米管的带隙均表现为线性的减小；而在轴向压缩的情况下，锯齿型和扶手椅型纳米管的带隙表现不同的变化规律。这些研究为发展基于MoS_2纳米管的光电器件提供了重要的指导作用。
Owing to the numerous nanostructures and the excellent physical and chemical properties, zincoxide (ZnO) nanostructures have attracted extensive attention from both experimental and theoreticalsides. Among them, one-dimensional ZnO nanostructures quickly become the focus of the presentstudies due to strong quantum confinement effects, surface effects and the important application inbuilding the future electronic and optoelectronic nanodevices. In this thesis, using the first-principlescalculations on the basis of density functional theory, we investigate systematically the modulation ofchemical doping and external electric field on the structure, electronic structures and magnetism ofone-dimensional ZnO nanostructures, which provides important theory guidance for realizing thenanoelectronic and optoelectronic nanodevices of one-dimensional ZnO nanostructures. Moreover, wehave also studied the band gap modulation of MoS_2nanotubes by applying the electric field and strain.Our main results are summarized as follows:
Using density functional theory calculations, we have systematically studied the structuralstability, energy band structrue and d~0magnetism of zigzag ZnO nanoribbons with a single C atomsubstituting one O atom. We find that the formation energy of C dopant depends strongly on theposition: the doped C atom close to O terminated edge is most favorable energetically forH-passivated zigzag ZnO nanoribbons, whereas the doped C atom prefers to substitute the O atomnear Zn terminated edge for unpassivated zigzag ZnO nanoribbons. These features are qualitativelyexplained using a simple capacitor model, which is proposed according to the polar property of thezigzag ZnO nanoribbon along the direction of the width. At the same time, the studies show that the Cdoped ZnO nanoribbons have d~0magnetism, and the magnetization of the ZnO nanoribbons mainlyfocus on the C atom, also the C has the different magnetization in different doping site, which isbecause that average Zn-C bond length is different in different doping site, so the nature of C-Zn bondis different. Moreover, we also find the electronic structure of the C doped ZnO nanoribbon isdifferent with different C doping site, even we can get the semiconductor-half metal-metal transitionin C doped ZnO nanoribbons. The C doped ZnO nanoribbons with tunable electronic structure andmagnetic properties might have important application in promising spintronics device.
We have investigated extensively the structures and electronic properties of the single walledZnO nanotubes (NTs) under the transverse electric field using the density functional theory. Under thetransverse electric field, the circular cross-sections of ZnO NTs are deformed to elliptic along the direction of the electric field. We found that the radial deformation is mainly due to the change ofbond angles induced by the different change of bond length in different site under the electric field.Tube aspect ratio strongly denpends on the diameter and the transverse electric field strength, but it isinsensitive to the tube chirality. The band gap for the ZnO NTs reduces monotonically with increasingthe electric field strength, the change of the band gap increases with increasing the diameters of thenanotubes, but it is insensitive to the tube chirality. The function between the band gap of ZnOnanotube and the electric field was established. We also found that the coupling effect of the electricfield and the radial deformation weaken the reduction of the band gap. These results might haveimportant implications in understanding the electromechanical coupling effect of the ZnO NTs andutilizing them as building blocks for the future optoelectronic nanodevice.
We have systematically studied the electronic properties of the various ZnO nanowires (NWs)and faceted NTs under a transverse electric field using the density functional theory. The band gaps ofthe ZnO NWs and NTs reduce gradually with increasing the electric field strength, and the variation isfaster with increasing the diameters and decreasing the wall thickness for the NWs and NTs,especially, leading the semiconductor-metal transition when the electric field strength is strongenough, which is related with the variation of the dipole moment under the electric field, at the sametime, we can also explain the reduction of the bandgap under the electric field according to the tilt ofthe energy level in different potential region. Moreover, the effective masses of the electron and holefor the ZnO NWs and NTs can be modulated by the electric field. These studies provide usefulguidance for designing future microelectronic and optoelectronic nanodevices based on the ZnOnanostructures.
Using density functional theory calculations, we systematically investigated the structures andthe electronic properties of the MoS_2nanotubes under the transverse electric field and the variationsof the band gaps for the MoS_2nanotubes under the strain. Under the transverse electric field, the bandgaps of the naotubes with different chiralities reduce monotonically with increasing the electric fieldstrength, eventually leading the semiconductor-metal transition; the circular cross-sections of theMoS_2nanotubes with different chiralities are deformed to elliptic under the transverse electric field,and the aspect ratios depend on the diameters of nanotubes and the electric field strength. At the sametime, we find that the radial deformation under the electric field strengthen the decreasing of the bandgap induced by the electric field. Under radial compressive strain, the variations of the band gaps forthe nanotubes with different chiralities are small. Under the tensile axial strain, the band gaps of thezigzag and armchair nanotubes decrease linearly; while under the compressive axial strain, the changes of the band gaps for zigzag and armchair nanotubes are different. These studies provideimportant guidance for designing future optoelectronic nanodevices based on the MoS_2nanotubes.
引文
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