SnO_2和ZnO类透明导电氧化物薄膜的第一性原理研究
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摘要
透明导电氧化物薄膜材料(TCO)具有优越的光电性质,是当前科学研究和工业发展的热点之一。本论文以第一性原理计算为工具,系统研究了掺杂元素的种类、含量、分布等对于二氧化锡类TCO材料的影响,重点关注其导电性和透光性的变化规律及其机制。另外,鉴于薄膜中应变存在的普遍性及其对性能的巨大影响,本文以氧化锌薄膜为例,研究了平面应变对氧化锌薄膜结构、电子以及相关性质的作用规律,并通过与经典的弹性二轴应变模型对比,指出了晶格和原子弛豫对薄膜性能的影响。
传统观点认为SnO2中Sb元素的含量极限为20 at.%,而最近实验中该含量已高达85 at.%。这种现象用传统观点无法解释,而且预示着可在更宽的Sb含量范围内制成性能良好的TCO材料。本文利用基于密度泛函理论的CASTEP模块,详细计算了Sb元素含量对于SnO2:Sb体系结构、电子和光学性质的影响。结果表明,随着Sb元素含量的升高该体系发生晶格扩张。对其热稳定性的计算表明该体系可在0~100 at.%的整个Sb含量范围形成连续型置换固溶体。随着Sb元素含量的升高,SnO2:Sb体系发生半导体-金属-半金属转变,相应的电子和光学性质也发生转变。多体效应和原子对称性对这种转变的发生起到关键作用。
对SnO2:In的计算表明,铟原子和锡原子具有不同的电子结构和原子半径,导致SnO2:In体系随着铟元素含量的升高发生晶格扩张和结构畸变。热稳定性的差异决定了In3+的最稳定分布是占据处于不同(110)片层的Sn格点位置。铟元素的引入使得SnO2:In体系在费米能级以上出现了一个受主能级,且价带顶处空穴有效质量较大,因此SnO2:In具有较小的p型电导率。SnO2:In的导带和带隙基本不随In元素含量变化,因此其在紫外-可见光范围内的光谱基本不变,而从价带到费米能级附近空能级的电子跃迁使得红外区介电常数、反射率和吸收系数增加。本文中在0~25 at.%范围内,铟元素的含量增加12.5 at.%,吸收系数和反射率提高一倍。
对具有不同F元素含量和分布的SnO2:F的第一性计算表明,在0~12.5 at.%范围内,随着氟元素含量的提高,该体系晶胞体积增大,热稳定性缓慢降低,但F原子偏聚会使体系热稳定性增强。掺杂后SnO2:F的带隙中出现一个由F 2s电子轨道构成成的窄能级,电导率增加。F原子间距最小时,SnO2:F薄膜具有最佳的低辐射特性。由于F元素具有较大的电负性,掺杂后SnO2:F的极性键增多,体系趋于开放,SnO2:F薄膜与玻璃基体的结合力增强。
对平面应力下纤锌矿结构氧化锌薄膜变形行为的第一性原理计算表明,自由的原子和晶格弛豫使得该体系发生塑性弛豫。与经典的线性弹性变形相比,塑性弛豫引发的体积变化和泊松比更小,其最终结构具有较高的热稳定性,且在任何方向上都没有应力,因此达到一个亚稳态。塑性弛豫减弱了压电效应。随着应变绝对值的增加,Γ点的带隙宽度减小,导电率增加。在张应变下两种Zn-O键的电荷分布不均匀性减小,而在压应变下电荷分布不均匀性增大。在相同的平面应变下,塑性弛豫引起的电荷分布不均匀性变化小于弹性变形。
Due to the superior electronic and optical performances, transparent conducting oxide (TCO) film material is one of highlights of recent scientific research and industrial development. In this thesis, we systemically studied the affects of species, content and distribution of dopants on the properties of SnO2 type TCO films using the first principles calculations. The emphases concerned were the changes and mechanisms of the electronic and optical properties of these materials. In addition, considering the universality of strain in thin film and its strong impact on the properties, ZnO film was selected as a sample to investigate the influence of in-plane strain on the electronic, optical and related properties. The effects of lattice and atomic relaxation was clarified through comparisons with the classic linear elastic biaxial strain model.
The traditional concept claimed that the limitation of Sb concentration in SnO2 was 20 at.%. However, the value in recent experiment has reached a maximum of 85 at.%, which can’t only been reasonably explained with the traditional concept, but may also indicated the probability of obtaining TCO materials in a larger range of Sb concentration. In our calculations using the CASTEP module based on the density function theory, the influences of Sb content on the structural, electronic and optical properties of SnO2:Sb were studied in details. It’s found that with increasing Sb content, the lattice expands with different deviations in the lattice constant. The calculations on thermal stability suggest the probability of a continuous solid solution of the SnO2:Sb system in the content range of 0~100% for Sb element. With elevated Sb concentrations the semiconductor-metal- semimetal transition occurs, along with the changes in the electronic structure and optical properties. The many body effect and the atomic symmetry play the essential role in these transitions.
Due to the different radii and electronic configurations of Sn and In atoms, the lattice of SnO2:In expands and the structure distorts with increasing In content. According to the thermal stability calculation, the preferred In3+ distribution is to occupy the Sn sites in different (110) slabs. In dopant brings about an acceptor band located slightly above the Fermi level, resulting in the small p-type conductivity taking into account of the large effective mass of electron holes in the valence band maximum. The stable conduction band and the bandgap lead to the unaltered optical spectra of SnO2:In in the ultraviolet-visible region, while the transition from the occupied levels to the empty band near Ef is considered to interpret the dramatic rise in the dielectric function, reflectivity and absorption in the infrared region. In our calculations the reflectivity and absorption will be doubled if the content of In increases 12.5 at.% in the range of 0~25 at.%.
The calculations on SnO2:F with different F contents and distributions show that, with increasing F content in the range of 0~12.5 at.%, the lattice expands and the thermal stability decreases, but the segregation of F atom will increase the stability energetically. The F leads to the apparance of a new narrow band composed by F 2s orbitals in the original bandgap, causing the increase of electric conductivity. The SnO2:F thin film with the minimum F interspace possesses the best Low-E performance. Due to the great electronegativity of F atom, the content of polar chemical bond increases, leading to improvment of combination of thin film with the glass substrate.
The calculations on the deformation of wurtzite ZnO under in-plane stress indicate that, free lattice and atom relaxation leads to the plastic relaxation. Comparing with the classic linear elastic deformation behavior, this peculiar plastic relaxation results in a metastable state with larger thermal stability, smaller varieties in lattice volume and Poisson ratio and no stress in any direction. The plastic relaxation reduces the piezoelectric effect and ultimately decreases the energy conversion efficiency. The Eg atΓpoint decreases with the absolute value of strains, while the inhomogeneity in charge distribution between the two kinds of Zn-O bonds is reduced under tensile strain but enlarged under compressive strain. The variation is smaller in plastic relaxation than the elastic one under the same in-plane strain.
传统观点认为SnO2中Sb元素的含量极限为20 at.%,而最近实验中该含量已高达85 at.%。这种现象用传统观点无法解释,而且预示着可在更宽的Sb含量范围内制成性能良好的TCO材料。本文利用基于密度泛函理论的CASTEP模块,详细计算了Sb元素含量对于SnO2:Sb体系结构、电子和光学性质的影响。结果表明,随着Sb元素含量的升高该体系发生晶格扩张。对其热稳定性的计算表明该体系可在0~100 at.%的整个Sb含量范围形成连续型置换固溶体。随着Sb元素含量的升高,SnO2:Sb体系发生半导体-金属-半金属转变,相应的电子和光学性质也发生转变。多体效应和原子对称性对这种转变的发生起到关键作用。
对SnO2:In的计算表明,铟原子和锡原子具有不同的电子结构和原子半径,导致SnO2:In体系随着铟元素含量的升高发生晶格扩张和结构畸变。热稳定性的差异决定了In3+的最稳定分布是占据处于不同(110)片层的Sn格点位置。铟元素的引入使得SnO2:In体系在费米能级以上出现了一个受主能级,且价带顶处空穴有效质量较大,因此SnO2:In具有较小的p型电导率。SnO2:In的导带和带隙基本不随In元素含量变化,因此其在紫外-可见光范围内的光谱基本不变,而从价带到费米能级附近空能级的电子跃迁使得红外区介电常数、反射率和吸收系数增加。本文中在0~25 at.%范围内,铟元素的含量增加12.5 at.%,吸收系数和反射率提高一倍。
对具有不同F元素含量和分布的SnO2:F的第一性计算表明,在0~12.5 at.%范围内,随着氟元素含量的提高,该体系晶胞体积增大,热稳定性缓慢降低,但F原子偏聚会使体系热稳定性增强。掺杂后SnO2:F的带隙中出现一个由F 2s电子轨道构成成的窄能级,电导率增加。F原子间距最小时,SnO2:F薄膜具有最佳的低辐射特性。由于F元素具有较大的电负性,掺杂后SnO2:F的极性键增多,体系趋于开放,SnO2:F薄膜与玻璃基体的结合力增强。
对平面应力下纤锌矿结构氧化锌薄膜变形行为的第一性原理计算表明,自由的原子和晶格弛豫使得该体系发生塑性弛豫。与经典的线性弹性变形相比,塑性弛豫引发的体积变化和泊松比更小,其最终结构具有较高的热稳定性,且在任何方向上都没有应力,因此达到一个亚稳态。塑性弛豫减弱了压电效应。随着应变绝对值的增加,Γ点的带隙宽度减小,导电率增加。在张应变下两种Zn-O键的电荷分布不均匀性减小,而在压应变下电荷分布不均匀性增大。在相同的平面应变下,塑性弛豫引起的电荷分布不均匀性变化小于弹性变形。
Due to the superior electronic and optical performances, transparent conducting oxide (TCO) film material is one of highlights of recent scientific research and industrial development. In this thesis, we systemically studied the affects of species, content and distribution of dopants on the properties of SnO2 type TCO films using the first principles calculations. The emphases concerned were the changes and mechanisms of the electronic and optical properties of these materials. In addition, considering the universality of strain in thin film and its strong impact on the properties, ZnO film was selected as a sample to investigate the influence of in-plane strain on the electronic, optical and related properties. The effects of lattice and atomic relaxation was clarified through comparisons with the classic linear elastic biaxial strain model.
The traditional concept claimed that the limitation of Sb concentration in SnO2 was 20 at.%. However, the value in recent experiment has reached a maximum of 85 at.%, which can’t only been reasonably explained with the traditional concept, but may also indicated the probability of obtaining TCO materials in a larger range of Sb concentration. In our calculations using the CASTEP module based on the density function theory, the influences of Sb content on the structural, electronic and optical properties of SnO2:Sb were studied in details. It’s found that with increasing Sb content, the lattice expands with different deviations in the lattice constant. The calculations on thermal stability suggest the probability of a continuous solid solution of the SnO2:Sb system in the content range of 0~100% for Sb element. With elevated Sb concentrations the semiconductor-metal- semimetal transition occurs, along with the changes in the electronic structure and optical properties. The many body effect and the atomic symmetry play the essential role in these transitions.
Due to the different radii and electronic configurations of Sn and In atoms, the lattice of SnO2:In expands and the structure distorts with increasing In content. According to the thermal stability calculation, the preferred In3+ distribution is to occupy the Sn sites in different (110) slabs. In dopant brings about an acceptor band located slightly above the Fermi level, resulting in the small p-type conductivity taking into account of the large effective mass of electron holes in the valence band maximum. The stable conduction band and the bandgap lead to the unaltered optical spectra of SnO2:In in the ultraviolet-visible region, while the transition from the occupied levels to the empty band near Ef is considered to interpret the dramatic rise in the dielectric function, reflectivity and absorption in the infrared region. In our calculations the reflectivity and absorption will be doubled if the content of In increases 12.5 at.% in the range of 0~25 at.%.
The calculations on SnO2:F with different F contents and distributions show that, with increasing F content in the range of 0~12.5 at.%, the lattice expands and the thermal stability decreases, but the segregation of F atom will increase the stability energetically. The F leads to the apparance of a new narrow band composed by F 2s orbitals in the original bandgap, causing the increase of electric conductivity. The SnO2:F thin film with the minimum F interspace possesses the best Low-E performance. Due to the great electronegativity of F atom, the content of polar chemical bond increases, leading to improvment of combination of thin film with the glass substrate.
The calculations on the deformation of wurtzite ZnO under in-plane stress indicate that, free lattice and atom relaxation leads to the plastic relaxation. Comparing with the classic linear elastic deformation behavior, this peculiar plastic relaxation results in a metastable state with larger thermal stability, smaller varieties in lattice volume and Poisson ratio and no stress in any direction. The plastic relaxation reduces the piezoelectric effect and ultimately decreases the energy conversion efficiency. The Eg atΓpoint decreases with the absolute value of strains, while the inhomogeneity in charge distribution between the two kinds of Zn-O bonds is reduced under tensile strain but enlarged under compressive strain. The variation is smaller in plastic relaxation than the elastic one under the same in-plane strain.
引文
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