低维氧化锌体系的p型掺杂和外场调控的理论研究
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摘要
ZnO是一种典型的宽禁带直接带隙半导体材料,在室温条件下它的禁带宽度为3.37eV,激子束缚能为60meV。所以在室温甚至更高温度情况下,ZnO在紫外发光器件领域里有着潜在的应用价值。基于以上的特性,人们分别从实验测量和理论计算的角度对ZnO这种材料的性质和应用进行不断的探索。本论文主要是利用第一性原理的方法对ZnO表面及其部分低维纳米结构(例如ZnO双层纳米结构、ZnO单层纳米结构以及ZnO纳米条带结构)进行了详细的研究。我们的计算结果将有助于理解表面效应是如何影响ZnO的p型导电性,同时预测了外加的电场和应力场对其低维纳米结构物性的调控。
本论文主要包括以下四章。第一章主要是从理论和实验上回顾了ZnO这种材料的基本结构和性质。其中,对ZnO的三维纤锌矿结构,主要综述了电子结构性质、本征缺陷性质以及如何实现p型掺杂等问题。接着以纤锌矿结构为基础,重点讨论了极性表面和非极性表面的电学性质。最后总结了不同种类的低维纳米结构特征,显示了丰富的结构使得ZnO在纳米器件领域里有着广泛的应用前景。正是基于ZnO这种材料所具有的不同结构和性质,所以在本论文里我们选择在ZnO的表面进行p型掺杂以及对低维纳米结构的物性进行调控作为主要研究内容。
第二章主要介绍了整个论文计算工作所涉及到的密度泛函理论。该理论主要以体系处于基态时的电荷密度为基础,认为一个多粒子体系的物理性质都是基态电荷密度的泛函,通过求解Kohn-Sham方程,将复杂的多体问题变为单粒子问题。在本章的最后,还介绍了本论文工作所使用到的计算程序包。
从第三章开始,将主要介绍本人攻读博士学位期间所做的研究工作。
第三章详细讨论了p型杂质原子Li、N以及共掺的Li-N在ZnO的非极性表面和极性表面的最优位置分布和热离化能级,我们的计算结果表明替位的LiZ、No以及Lizn-No处于ZnO表面区域时的稳定性要比在ZnO体中时的稳定性好,并且Lizn、No以及Lizn-No在表面区域的热离化能要比其在体结构中的热离化能大很多。事实上,ZnO表面效应的存在会使p型杂质原子掺杂的ZnO薄膜材料的p型导电能力大幅度降低,这个结果对低维ZnO体系p型掺杂有着重要的指导意义。我们还发现由于不同的表面具有不同的静电势分布,所以在不同的ZnO表面区域里,Lizn、No以及Lizn-No的热离化能会表现出很大的差异。在此基础上,进一步讨论了不同浓度Li、N等p型杂质原子是如何在ZnO表面上沉积分布的,计算结果表明只有通过控制p型杂质原子的浓度和体系原有缺陷浓度之比,才能获得相对稳定的p型ZnO薄膜样品。
第四章主要讨论了几种低维ZnO纳米体系的结构和性质。首先讨论了具有不同叠加方式ZnO双层纳米结构的相对稳定性和电子结构性质,计算表明两个单层之间通过静电吸引和偶极矩相互作用耦合在一起。基于Zn原子和O原子电负性的差异,利用外加电场可以有效地调节其电子结构性质和光学性质,使得ZnO双层结构在纳米器件领域里有着潜在的应用前景。接着讨论了氢气在ZnO单层结构上的吸附和脱离行为。发现单个氢分子以-0.13eV的结合能吸附在ZnO单层结构中的O原子上方,这意味着氢分子与ZnO单层结构的相互作用要强于氢分子在单层石墨烯上的吸附作用。计算结果表明在零温下ZnO单层结构的储氢量可以达到4.7wt%,在298K和5Mpa条件下其储氢量为1.5-2.1wt%,这意味着ZnO单层结构在储氢上有实际的应用价值。最后讨论了ZnO锯齿形纳米条带在外加应力作用下会从初始的平面六角蜂窝状结构转变为新的基态方形纳米条带,并且伴随着从金属相到半导体相的转变,可以应用在纳米转换开关等领域。
Zinc oxide is a direct band gap semiconductor, with the wide band gap of3.37eV at room temperature. The exciton binding energy of ZnO is as large as60meV, which allows it to have potential applications in ultraviolet optoelectronic devices at room temperature and higher temperatures. Owing to these properties, much attention has been paid to exploring the properties and applications of ZnO by experimental and theoretical methods. In this dissertation, with using first-principles calculations we investigate the properties of ZnO surface and its low-dimensional structures, including ZnO bilayer、ZnO single sheet and ZnO nanoribbons. Our study will be helpful for understanding the surface effect on the p-type conductivity and how to modulate the properties of ZnO low-dimensional structures.
This dissertation consists of four chapters. In the first chapter, we review the former experimental and theoretical studies for ZnO. Beginning with the ZnO wurtzite bulk, we address the electronic structures、native defects and p-type defects. Then we focus on the electrical properties of the polar surfaces and nonpolar surfaces. At the end of the first chapter, many different kinds of low-dimensional nanostructures are reviewed, which might allow them to have potential in nanodevices. Owing to the properties mentioned above, in our dissertation we mainly focus on the p-type doping in ZnO thin films and how to tune the properties of ZnO low-dimensional structures.
In the second chapter, we brifly introduce the density functional theory (DFT) method, which is widely used in our dissertation. Within the framework of the DFT, all properties of a system is the functional of the ground state charge density. According to the Kohn-Sham equation, the many-body problem is approximated as a single-particle problem. Finally, the simulation packages used in our dissertation are also introduced.
From the third chapter, we begin to focus on our research.
In the third chapter, we report the investigated stability and the thermal ionization energy of p-type defect LiZn、No and LiZn-No at different atomic layers in ZnO thin films. Our calculations show that the doped Lizn、No and Lizn-No prefer to locate in the outmost atomic layer of ZnO films, and the thermal ionization energy of the impurities in the surface region is much larger than that in the bulk region, which is mainly attributed to the different distributions of electrostatic potential between the surface and the bulk. Our results strongly suggest that the surface effect arising from ZnO surfaces significantly degrades the p-type conductivity of ZnO films. Furthermore, we investigate the adsorption behavior of Li、N on ZnO surface. Our results indicate that only the proper concentration of p-type defects can make the p-type conductivity of ZnO films stable.
In the fourth chapter, we mainly handle several low-dimensional ZnO nanostructures. First we investigate the relative stabilities and electronic structures of various stacking configurations for ZnO bilayer, which reveals that only the electrostatic attraction and the dipole moment interaction exist between the two single ZnO layers. Moreover, based on the different electronegativity between Zn atoms and O atoms, the external electric field can efficiently modulate the electronic properties and optical absorption spectra of a ZnO bilayer. The good response of ZnO bilayers to the external electric field might allow them to have potential applications in nanodevices. Then, we investigate the adsorption behavior of hydrogen on the planar hexagonal ZnO sheet. Our calculations find that the planar ZnO monolayer preferably adsorbs hydrogen molecules, where a hydrogen molecule attaches to one oxygen atom with binding energy of-0.13eV. This implies that the interaction between a hydrogen molecule and the ZnO sheet is stronger than that between a hydrogen molecule and graphene. We predict that the gravimetric density for hydrogen storage on ZnO sheet is evaluated to be about4.7wt%at zero temperature. Furthermore, our calculations show that the gravimetric density for hydrogen storage on ZnO sheet reaches1.5-2.1wt%at298K and5MPa. This suggests that ZnO sheets may have potential applications in hydrogen storage. At the end of this chapter, we present that under the loaded strain along the periodic axis, the ZnO zigzag nanoribbons are transformed into new ground state featuring square lattice. We find that this new ground state is semiconducting, which is completely different from the initial zigzag nanoribbons having metallic behavior. Such a metallic-semiconducting phase transition might allow ZnO nanoribbons to have potential applications in nanoswitch.
本论文主要包括以下四章。第一章主要是从理论和实验上回顾了ZnO这种材料的基本结构和性质。其中,对ZnO的三维纤锌矿结构,主要综述了电子结构性质、本征缺陷性质以及如何实现p型掺杂等问题。接着以纤锌矿结构为基础,重点讨论了极性表面和非极性表面的电学性质。最后总结了不同种类的低维纳米结构特征,显示了丰富的结构使得ZnO在纳米器件领域里有着广泛的应用前景。正是基于ZnO这种材料所具有的不同结构和性质,所以在本论文里我们选择在ZnO的表面进行p型掺杂以及对低维纳米结构的物性进行调控作为主要研究内容。
第二章主要介绍了整个论文计算工作所涉及到的密度泛函理论。该理论主要以体系处于基态时的电荷密度为基础,认为一个多粒子体系的物理性质都是基态电荷密度的泛函,通过求解Kohn-Sham方程,将复杂的多体问题变为单粒子问题。在本章的最后,还介绍了本论文工作所使用到的计算程序包。
从第三章开始,将主要介绍本人攻读博士学位期间所做的研究工作。
第三章详细讨论了p型杂质原子Li、N以及共掺的Li-N在ZnO的非极性表面和极性表面的最优位置分布和热离化能级,我们的计算结果表明替位的LiZ、No以及Lizn-No处于ZnO表面区域时的稳定性要比在ZnO体中时的稳定性好,并且Lizn、No以及Lizn-No在表面区域的热离化能要比其在体结构中的热离化能大很多。事实上,ZnO表面效应的存在会使p型杂质原子掺杂的ZnO薄膜材料的p型导电能力大幅度降低,这个结果对低维ZnO体系p型掺杂有着重要的指导意义。我们还发现由于不同的表面具有不同的静电势分布,所以在不同的ZnO表面区域里,Lizn、No以及Lizn-No的热离化能会表现出很大的差异。在此基础上,进一步讨论了不同浓度Li、N等p型杂质原子是如何在ZnO表面上沉积分布的,计算结果表明只有通过控制p型杂质原子的浓度和体系原有缺陷浓度之比,才能获得相对稳定的p型ZnO薄膜样品。
第四章主要讨论了几种低维ZnO纳米体系的结构和性质。首先讨论了具有不同叠加方式ZnO双层纳米结构的相对稳定性和电子结构性质,计算表明两个单层之间通过静电吸引和偶极矩相互作用耦合在一起。基于Zn原子和O原子电负性的差异,利用外加电场可以有效地调节其电子结构性质和光学性质,使得ZnO双层结构在纳米器件领域里有着潜在的应用前景。接着讨论了氢气在ZnO单层结构上的吸附和脱离行为。发现单个氢分子以-0.13eV的结合能吸附在ZnO单层结构中的O原子上方,这意味着氢分子与ZnO单层结构的相互作用要强于氢分子在单层石墨烯上的吸附作用。计算结果表明在零温下ZnO单层结构的储氢量可以达到4.7wt%,在298K和5Mpa条件下其储氢量为1.5-2.1wt%,这意味着ZnO单层结构在储氢上有实际的应用价值。最后讨论了ZnO锯齿形纳米条带在外加应力作用下会从初始的平面六角蜂窝状结构转变为新的基态方形纳米条带,并且伴随着从金属相到半导体相的转变,可以应用在纳米转换开关等领域。
Zinc oxide is a direct band gap semiconductor, with the wide band gap of3.37eV at room temperature. The exciton binding energy of ZnO is as large as60meV, which allows it to have potential applications in ultraviolet optoelectronic devices at room temperature and higher temperatures. Owing to these properties, much attention has been paid to exploring the properties and applications of ZnO by experimental and theoretical methods. In this dissertation, with using first-principles calculations we investigate the properties of ZnO surface and its low-dimensional structures, including ZnO bilayer、ZnO single sheet and ZnO nanoribbons. Our study will be helpful for understanding the surface effect on the p-type conductivity and how to modulate the properties of ZnO low-dimensional structures.
This dissertation consists of four chapters. In the first chapter, we review the former experimental and theoretical studies for ZnO. Beginning with the ZnO wurtzite bulk, we address the electronic structures、native defects and p-type defects. Then we focus on the electrical properties of the polar surfaces and nonpolar surfaces. At the end of the first chapter, many different kinds of low-dimensional nanostructures are reviewed, which might allow them to have potential in nanodevices. Owing to the properties mentioned above, in our dissertation we mainly focus on the p-type doping in ZnO thin films and how to tune the properties of ZnO low-dimensional structures.
In the second chapter, we brifly introduce the density functional theory (DFT) method, which is widely used in our dissertation. Within the framework of the DFT, all properties of a system is the functional of the ground state charge density. According to the Kohn-Sham equation, the many-body problem is approximated as a single-particle problem. Finally, the simulation packages used in our dissertation are also introduced.
From the third chapter, we begin to focus on our research.
In the third chapter, we report the investigated stability and the thermal ionization energy of p-type defect LiZn、No and LiZn-No at different atomic layers in ZnO thin films. Our calculations show that the doped Lizn、No and Lizn-No prefer to locate in the outmost atomic layer of ZnO films, and the thermal ionization energy of the impurities in the surface region is much larger than that in the bulk region, which is mainly attributed to the different distributions of electrostatic potential between the surface and the bulk. Our results strongly suggest that the surface effect arising from ZnO surfaces significantly degrades the p-type conductivity of ZnO films. Furthermore, we investigate the adsorption behavior of Li、N on ZnO surface. Our results indicate that only the proper concentration of p-type defects can make the p-type conductivity of ZnO films stable.
In the fourth chapter, we mainly handle several low-dimensional ZnO nanostructures. First we investigate the relative stabilities and electronic structures of various stacking configurations for ZnO bilayer, which reveals that only the electrostatic attraction and the dipole moment interaction exist between the two single ZnO layers. Moreover, based on the different electronegativity between Zn atoms and O atoms, the external electric field can efficiently modulate the electronic properties and optical absorption spectra of a ZnO bilayer. The good response of ZnO bilayers to the external electric field might allow them to have potential applications in nanodevices. Then, we investigate the adsorption behavior of hydrogen on the planar hexagonal ZnO sheet. Our calculations find that the planar ZnO monolayer preferably adsorbs hydrogen molecules, where a hydrogen molecule attaches to one oxygen atom with binding energy of-0.13eV. This implies that the interaction between a hydrogen molecule and the ZnO sheet is stronger than that between a hydrogen molecule and graphene. We predict that the gravimetric density for hydrogen storage on ZnO sheet is evaluated to be about4.7wt%at zero temperature. Furthermore, our calculations show that the gravimetric density for hydrogen storage on ZnO sheet reaches1.5-2.1wt%at298K and5MPa. This suggests that ZnO sheets may have potential applications in hydrogen storage. At the end of this chapter, we present that under the loaded strain along the periodic axis, the ZnO zigzag nanoribbons are transformed into new ground state featuring square lattice. We find that this new ground state is semiconducting, which is completely different from the initial zigzag nanoribbons having metallic behavior. Such a metallic-semiconducting phase transition might allow ZnO nanoribbons to have potential applications in nanoswitch.
引文
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