一维SiC纳米材料属性及其输运机理研究
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摘要
碳化硅(SiC)是一种典型的宽禁带Ⅳ—Ⅳ族二元化合物半导体材料，是近年来发展起来的最具潜力的第三代半导体材料。碳化硅具有宽的带隙、高的电子饱和迁移率、大的临界击穿场强、高的热导率以及强的抗辐射能力等特点，在高温、大功率、高频、抗辐射、短波长发光材料以及光电集成器件等方面具有良好的应用前景。论文采用了密度泛函理论与非平衡态格林函数相结合的第一性原理计算方法，系统研究了SiC及其纳米材料的电子结构和属性；同时研究了SiC纳米管和纳米线的电子输运机理，从理论上分析了不同电极结合方式、不同偏压等因素对SiC纳米材料电子输运性能的影响。研究工作为实验制备SiC纳米材料和设计制备这类器件提供了理论参考依据。论文的主要内容和结果如下：
1.采用基于密度泛函理论框架下的第一性原理计算方法，系统研究了多型体SiC材料的几何结构和电子属性。研究结果显示SiC多型体材料均为间接宽禁带半导体材料，Si-C键具有强烈的sp~3杂化分布特征。同时，采用B3LYP交换关联泛函方法研究了3C-SiC、2H-SiC的精细结构，计算结果显示价带顶能级分裂清晰，价带顶轨道能级分裂为一个二重兼并的p x、p y态和一个一重兼并的p z态，与已有实验数据吻合；禁带宽度计算结果明显得到改善，理论结果与实验值符合。
2.系统研究了未饱和SiC纳米线和氢饱和SiC纳米线的电子结构和属性。结果显示未饱和SiC纳米线表面Si原子和C原子都发生了较大的驰豫，表现出明显的量子尺寸效应、表面效应和小尺寸效应，但氢饱和SiC纳米线外层原子只发生微小的驰豫。电子结构计算结果显示未饱和SiC纳米线都表现出间接禁带半导体的特征，而氢饱和SiC纳米线表现出直接宽禁带半导体特征。SiC纳米线光学性质计算结果显示随着未饱和SiC纳米线尺寸的增大，低能区介电峰都向高能方向移动，出现蓝移现象，而氢饱和SiC纳米线的整个图谱呈现局域化的特征，介电图谱都向低能方向发生了漂移，出现红移现象。因此可利用SiC纳米线的蓝移和红移机理制备不同发光性质的光电子器件。
3.系统研究了单壁SiC纳米管、多壁SiC纳米管以及Fe掺杂SiC纳米管的电子结构和属性。结果显示单壁SiC纳米管和多壁SiC纳米管都可稳定存在；单壁SiC纳米管是直接禁带半导体材料，多壁SiC纳米管是间接禁带半导体材料；SiC纳米管中Si、C原子是一种典型的混合键半导体材料，具有sp2、sp~3混合杂化现象；HOMO和LUMO轨道计算结果显示单壁SiC纳米管和多壁SiC纳米管具有不同的轨道分布特征，这对开发基于SiC纳米管光电子器件以及研究SiC纳米管电子输运机理具有重要的理论参考价值。SiC纳米管光学性质计算显示SiC纳米管是一种优异的光电子材料，具有良好的近紫外光和蓝光发射能力。Fe掺杂SiC纳米管电子结构和磁学性质计算结果显示，全弛豫的Fe掺杂SiC纳米管体系的局域对称性发生了明显变化,但整体保持一维管状结构，Fe替代C原子可形成反铁磁性材料，而Fe替代Si原子更容易形成铁磁性半金属材料，两种掺杂在基态情况下体系都发生了自旋极化现象，在费米能级附近形成了明显的p-d杂化效应，研究结果对揭示Fe掺杂SiC纳米管体系磁学属性具有重要意义。
4.采用第一性原理与非平衡格林函数相结合的方法，系统研究了(8.0) SiC纳米管的电子输运特性。采用SiC纳米管作为电极时，孤立(8.0) SiC纳米管输运透射图谱呈现台阶状图谱特征，存在一个约1.1eV的透射谷；计算显示(8.0) SiC纳米管的伏安特性曲线呈对称分布，当偏压大于±2.2V时，电流迅速增大。电极采用金原子时，计算显示伏安特性曲线呈现不对称性分布，电流随着电压的增加呈线性增加，但在1.3V～1.7V偏压时，金电极与不同原子结合时都表现出负微分电导现象（NDC），但计算得到的电流值明显不同，表明采用不同的Si、C原子结合对SiC纳米管输运具有重要的影响，这对研究SiC纳米管输运机理和设计新的器件具有重要的理论参考价值。
5.系统研究了SiC纳米线的电子输运特性。采用SiC纳米线作电极时，计算结果显示零偏压下SiC纳米线的透射图谱在费米能级附近呈现台阶状图谱特征，存在一个约0.5eV的透射谷，伏安特性曲线基本呈对称分布，当偏压大于±1.2V时，电流迅速增大。采用金原子作为电极时，计算结果显示在整个偏压范围内伏安特性曲线是不对称的，两种结合方式都出现了负微分电导现象（NDC），但出现负微分电导现象的偏压值明显不同，这对设计基于SiC纳米线的纳米电子器件具有重要理论参考价值。通过SiC纳米管和纳米线输运性能的对比研究，无论采用何种结合方式，计算结果都显示SiC纳米线具有比SiC纳米管更好的电子输运性能。
As a typical wide band gap IV-IV compound semiconductor, silicon carbide (SiC)is the third-generation semiconductor of the recent years with the greatest potential,which is characterized with wide band gap, high electron saturation velocity, greatcritical breakdown field strength, high heat conductivity and strong radioresistance,showing potential applications in the fields of high temperature, high power, highfrequency, anti-radiation, short wavelength emitting materials and optoelectronicintegrated devices. This paper provides systematic researches into the electronicstructures and properties of SiC and nanomaterials based on the first-principles ofdensity functional theory (DFT). Morever, the electronic transport properties of SiCnanotubes and nanowires are studied, and carries out a theoretical analysis of theinfluence of such factors as different electrode combination and different voltage biaswould have on electronic transport properties of nano-materials. The researches alsoprovide theoretical reference for SiC nano-materials preparation and design the kindsof devices.
The main contents and results are listed below：
1. First-principles methods on the basis of density functional theory are adopted,and geometry and electronic properties of polytype SiC materials are investigated. The results indicate that the polytype SiC materials are all of indirect band-gapsemiconductors, and that Si-C bonds have strong s-p3hybrid distribution. Meanwhile,the fine structures of3C-SiC and2H-SiC are studied to use the B3LYPexchange-correlation functional methods. The results indicate that there is significantsplitting bands one the top v band, and that the top alence orbital energy levels splitinto a dual combinedp xandp ystates, and a single combinedp zstates, whichconsist with the experiment data, and the band gap is significantly improved, so thetheoretical results are close to the experiment results.
2. The geometry and electronic properties of unsaturated SiC nanowires andhydrogen saturated SiC nanowires are investigated systematically. The resultsindicate that extensive relaxation has been occurred to, showing significant quantumsize effects, surface effects and small-size effects, but little relaxation has occurred toSi atom and C atom on the surface of hydrogen saturated SiC nanowires. Thecomputational Results of electronic structure indicate that unsaturated SiC nanowiresdisplay characteristics of the indirect semiconductor, and that hydrogen saturated SiCnanowires display characteristics of the direct wide band gap semiconductor. Theresults of SiC nano-wire optical properties indicate that with the increase inunsaturated SiC nano-wire size, dielectric peak in the low energy area move towardhigh energy area, and blueshift takes place; for hydrogen saturated SiC nanowires, thewhole spectrum tends to be localized, and dielectric spectrum drift toward the lowenergy, and redshifts takes place. Therefore, different emitting optoelectronic devicescould be prepared on the basis of the blueshifts and redshifts phenomena of the SiCnanowires.
3. The single-walled SiC nanotubes, multiwall SiC nanotubes and Fe-doped SiCnanotube are investigated systematically. The results indicate that single-walled SiCnanotubes and multiwall SiC nanotubes exist stably on the nanoscale, thatsingle-walled SiC nanotube is the direct wide gap conductors, and multiwall SiCnanotubes is the indirect wide gap conductors; Moreover, Si and C atoms of SiC nanotubes are a typical compound bonds, with sp2and sp~3compound hybridization.Results of HOMO and LUMO orbitals indicate that single-walled SiC nano tube andmultiwall SiC nano tube show different orbit distribution, which would be of greatvalue as theoretical reference for SiC nanotube optoelectronic devices developmentand SiC nanotube electronic transport researches. SiC nanotube optical propertiesindicate that SiC nanotubes are an excellent optoelectronic material, with good blacklight and blue light photoemissivity. Electronic structures and magnetic properties ofFe-doped SiC nanotubes indicate that local symmetry of full relaxation Fe-doped SiCnanotubes show significant change, but one-dimension tube structure as a whole ismaintained. The calculation results of energy band structures show that Fesubstitution for C can form antiferromagnetic materials while Fe substitution for Si ismore likely to form ferromagnetism half-metal materials. Spin polarization occurredat ground state under two doping conditions. Also, intense p-d hybrid effects appearnear the Fermi level. These research results are of vital and great importance formaintaining magnetic properties of nanotube doping system
4. First principle methods combined with Non-equilibrium Green Functions,electronic transport characteristics of (8.0) SiC nanotubes are systematicallyinvestigated. Using SiC nanotube as the electrode, transport spectrum of the isolated(8.0) SiC nanotube shows the characteristic of stepped spectrum, and a transmissionvalley about1.1eV could be found. Computation results indicate that I-V curve of the(8.0) SiC nanotube show symmetrical distribution. When voltage bias is greater than±2.2V，electric current would increase rapidly. Using gold atoms as the electrode, I-Vcurve shows the distribution not symmetrical as the computation results indicate, andelectric current shows linear increase with voltage increase. When voltage bias is at1.3V～1.7V, NDC would be displayed as gold electrode combined with differentatoms, but the electric current value obtained from computation is significantlydifferent, indicating the great influence when using different Si and C combination on SiC nano tube transmission, which would be of great importance to SiC nanotubetransport research and new devices designing.
5. Electronic transport characteristics of SiC nanowires are systematicallyinvestigated. Using SiC nanowire as the electrode, computation results indicate thattransport spectrum of SiC nanowire with zero bias show characteristics of steppedspectrum near fermi level, and a transport valley about0.5eV could be found.Computation results indicate that I-V curve generally shows symmetrical distribution.When voltage bias is greater than±1.2V, electric current would increase rapidly.Using gold atoms as the electrode, I-V curve shows the distribution within the wholebias range not symmetrical, as the computation results indicate, and both ways ofcombination have led to NDC, but with significantly different bias value, whichwould be greatly implicational to nanounit research on the basis of SiC nanowire.Through contrast analysis, computation results indicate that SiC nanowires showbetter propertied in electronic transport than SiC nanotube, regardless of the ways ofcombination.
1.采用基于密度泛函理论框架下的第一性原理计算方法，系统研究了多型体SiC材料的几何结构和电子属性。研究结果显示SiC多型体材料均为间接宽禁带半导体材料，Si-C键具有强烈的sp~3杂化分布特征。同时，采用B3LYP交换关联泛函方法研究了3C-SiC、2H-SiC的精细结构，计算结果显示价带顶能级分裂清晰，价带顶轨道能级分裂为一个二重兼并的p x、p y态和一个一重兼并的p z态，与已有实验数据吻合；禁带宽度计算结果明显得到改善，理论结果与实验值符合。
2.系统研究了未饱和SiC纳米线和氢饱和SiC纳米线的电子结构和属性。结果显示未饱和SiC纳米线表面Si原子和C原子都发生了较大的驰豫，表现出明显的量子尺寸效应、表面效应和小尺寸效应，但氢饱和SiC纳米线外层原子只发生微小的驰豫。电子结构计算结果显示未饱和SiC纳米线都表现出间接禁带半导体的特征，而氢饱和SiC纳米线表现出直接宽禁带半导体特征。SiC纳米线光学性质计算结果显示随着未饱和SiC纳米线尺寸的增大，低能区介电峰都向高能方向移动，出现蓝移现象，而氢饱和SiC纳米线的整个图谱呈现局域化的特征，介电图谱都向低能方向发生了漂移，出现红移现象。因此可利用SiC纳米线的蓝移和红移机理制备不同发光性质的光电子器件。
3.系统研究了单壁SiC纳米管、多壁SiC纳米管以及Fe掺杂SiC纳米管的电子结构和属性。结果显示单壁SiC纳米管和多壁SiC纳米管都可稳定存在；单壁SiC纳米管是直接禁带半导体材料，多壁SiC纳米管是间接禁带半导体材料；SiC纳米管中Si、C原子是一种典型的混合键半导体材料，具有sp2、sp~3混合杂化现象；HOMO和LUMO轨道计算结果显示单壁SiC纳米管和多壁SiC纳米管具有不同的轨道分布特征，这对开发基于SiC纳米管光电子器件以及研究SiC纳米管电子输运机理具有重要的理论参考价值。SiC纳米管光学性质计算显示SiC纳米管是一种优异的光电子材料，具有良好的近紫外光和蓝光发射能力。Fe掺杂SiC纳米管电子结构和磁学性质计算结果显示，全弛豫的Fe掺杂SiC纳米管体系的局域对称性发生了明显变化,但整体保持一维管状结构，Fe替代C原子可形成反铁磁性材料，而Fe替代Si原子更容易形成铁磁性半金属材料，两种掺杂在基态情况下体系都发生了自旋极化现象，在费米能级附近形成了明显的p-d杂化效应，研究结果对揭示Fe掺杂SiC纳米管体系磁学属性具有重要意义。
4.采用第一性原理与非平衡格林函数相结合的方法，系统研究了(8.0) SiC纳米管的电子输运特性。采用SiC纳米管作为电极时，孤立(8.0) SiC纳米管输运透射图谱呈现台阶状图谱特征，存在一个约1.1eV的透射谷；计算显示(8.0) SiC纳米管的伏安特性曲线呈对称分布，当偏压大于±2.2V时，电流迅速增大。电极采用金原子时，计算显示伏安特性曲线呈现不对称性分布，电流随着电压的增加呈线性增加，但在1.3V～1.7V偏压时，金电极与不同原子结合时都表现出负微分电导现象（NDC），但计算得到的电流值明显不同，表明采用不同的Si、C原子结合对SiC纳米管输运具有重要的影响，这对研究SiC纳米管输运机理和设计新的器件具有重要的理论参考价值。
5.系统研究了SiC纳米线的电子输运特性。采用SiC纳米线作电极时，计算结果显示零偏压下SiC纳米线的透射图谱在费米能级附近呈现台阶状图谱特征，存在一个约0.5eV的透射谷，伏安特性曲线基本呈对称分布，当偏压大于±1.2V时，电流迅速增大。采用金原子作为电极时，计算结果显示在整个偏压范围内伏安特性曲线是不对称的，两种结合方式都出现了负微分电导现象（NDC），但出现负微分电导现象的偏压值明显不同，这对设计基于SiC纳米线的纳米电子器件具有重要理论参考价值。通过SiC纳米管和纳米线输运性能的对比研究，无论采用何种结合方式，计算结果都显示SiC纳米线具有比SiC纳米管更好的电子输运性能。
As a typical wide band gap IV-IV compound semiconductor, silicon carbide (SiC)is the third-generation semiconductor of the recent years with the greatest potential,which is characterized with wide band gap, high electron saturation velocity, greatcritical breakdown field strength, high heat conductivity and strong radioresistance,showing potential applications in the fields of high temperature, high power, highfrequency, anti-radiation, short wavelength emitting materials and optoelectronicintegrated devices. This paper provides systematic researches into the electronicstructures and properties of SiC and nanomaterials based on the first-principles ofdensity functional theory (DFT). Morever, the electronic transport properties of SiCnanotubes and nanowires are studied, and carries out a theoretical analysis of theinfluence of such factors as different electrode combination and different voltage biaswould have on electronic transport properties of nano-materials. The researches alsoprovide theoretical reference for SiC nano-materials preparation and design the kindsof devices.
The main contents and results are listed below：
1. First-principles methods on the basis of density functional theory are adopted,and geometry and electronic properties of polytype SiC materials are investigated. The results indicate that the polytype SiC materials are all of indirect band-gapsemiconductors, and that Si-C bonds have strong s-p3hybrid distribution. Meanwhile,the fine structures of3C-SiC and2H-SiC are studied to use the B3LYPexchange-correlation functional methods. The results indicate that there is significantsplitting bands one the top v band, and that the top alence orbital energy levels splitinto a dual combinedp xandp ystates, and a single combinedp zstates, whichconsist with the experiment data, and the band gap is significantly improved, so thetheoretical results are close to the experiment results.
2. The geometry and electronic properties of unsaturated SiC nanowires andhydrogen saturated SiC nanowires are investigated systematically. The resultsindicate that extensive relaxation has been occurred to, showing significant quantumsize effects, surface effects and small-size effects, but little relaxation has occurred toSi atom and C atom on the surface of hydrogen saturated SiC nanowires. Thecomputational Results of electronic structure indicate that unsaturated SiC nanowiresdisplay characteristics of the indirect semiconductor, and that hydrogen saturated SiCnanowires display characteristics of the direct wide band gap semiconductor. Theresults of SiC nano-wire optical properties indicate that with the increase inunsaturated SiC nano-wire size, dielectric peak in the low energy area move towardhigh energy area, and blueshift takes place; for hydrogen saturated SiC nanowires, thewhole spectrum tends to be localized, and dielectric spectrum drift toward the lowenergy, and redshifts takes place. Therefore, different emitting optoelectronic devicescould be prepared on the basis of the blueshifts and redshifts phenomena of the SiCnanowires.
3. The single-walled SiC nanotubes, multiwall SiC nanotubes and Fe-doped SiCnanotube are investigated systematically. The results indicate that single-walled SiCnanotubes and multiwall SiC nanotubes exist stably on the nanoscale, thatsingle-walled SiC nanotube is the direct wide gap conductors, and multiwall SiCnanotubes is the indirect wide gap conductors; Moreover, Si and C atoms of SiC nanotubes are a typical compound bonds, with sp2and sp~3compound hybridization.Results of HOMO and LUMO orbitals indicate that single-walled SiC nano tube andmultiwall SiC nano tube show different orbit distribution, which would be of greatvalue as theoretical reference for SiC nanotube optoelectronic devices developmentand SiC nanotube electronic transport researches. SiC nanotube optical propertiesindicate that SiC nanotubes are an excellent optoelectronic material, with good blacklight and blue light photoemissivity. Electronic structures and magnetic properties ofFe-doped SiC nanotubes indicate that local symmetry of full relaxation Fe-doped SiCnanotubes show significant change, but one-dimension tube structure as a whole ismaintained. The calculation results of energy band structures show that Fesubstitution for C can form antiferromagnetic materials while Fe substitution for Si ismore likely to form ferromagnetism half-metal materials. Spin polarization occurredat ground state under two doping conditions. Also, intense p-d hybrid effects appearnear the Fermi level. These research results are of vital and great importance formaintaining magnetic properties of nanotube doping system
4. First principle methods combined with Non-equilibrium Green Functions,electronic transport characteristics of (8.0) SiC nanotubes are systematicallyinvestigated. Using SiC nanotube as the electrode, transport spectrum of the isolated(8.0) SiC nanotube shows the characteristic of stepped spectrum, and a transmissionvalley about1.1eV could be found. Computation results indicate that I-V curve of the(8.0) SiC nanotube show symmetrical distribution. When voltage bias is greater than±2.2V，electric current would increase rapidly. Using gold atoms as the electrode, I-Vcurve shows the distribution not symmetrical as the computation results indicate, andelectric current shows linear increase with voltage increase. When voltage bias is at1.3V～1.7V, NDC would be displayed as gold electrode combined with differentatoms, but the electric current value obtained from computation is significantlydifferent, indicating the great influence when using different Si and C combination on SiC nano tube transmission, which would be of great importance to SiC nanotubetransport research and new devices designing.
5. Electronic transport characteristics of SiC nanowires are systematicallyinvestigated. Using SiC nanowire as the electrode, computation results indicate thattransport spectrum of SiC nanowire with zero bias show characteristics of steppedspectrum near fermi level, and a transport valley about0.5eV could be found.Computation results indicate that I-V curve generally shows symmetrical distribution.When voltage bias is greater than±1.2V, electric current would increase rapidly.Using gold atoms as the electrode, I-V curve shows the distribution within the wholebias range not symmetrical, as the computation results indicate, and both ways ofcombination have led to NDC, but with significantly different bias value, whichwould be greatly implicational to nanounit research on the basis of SiC nanowire.Through contrast analysis, computation results indicate that SiC nanowires showbetter propertied in electronic transport than SiC nanotube, regardless of the ways ofcombination.
引文
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