富Be的ZnBeO材料的第一性原理研究
发布时间：2018-08-13 09:58
【摘要】：ZnO作为一种新型优良的宽禁带直接带隙半导体材料,常温常压下呈现六角纤锌矿结构。Zn O的禁带宽度为3.37e V,其激子束缚能为60me V。由于ZnO本身特性,它在光电材料这一方面一直深受广大学者的青睐。现阶段运用计算机模拟计算方法进行材料性质的分析预测技术逐渐成熟,这是离不开高速发展的计算机技术以及不断完善的计算物理学,尤其在这些助力推动下第一性原理的理论计算方法已经成为当今物理学中非常重要的研究手段。本文主要采用了基于密度泛函理论的第一性原理计算方法,运用Material Studio 5.0软件计算了掺杂不同浓度Be原子的ZnO材料的形成能、带隙宽度、态密度分布、吸收光谱、介电函数、折射率、反射率和能量损失谱,并对结果进行分析和讨论。首先,研究表明,在四种不同浓度Be原子掺杂(0.0417、0.0833、0.125、0.1667)的条件下,Be原子掺杂浓度越增加,掺杂体系晶格常数a和c都减小,掺杂体系的稳定性越增强,形成能越减小,带隙宽度越变宽,导带底和价带顶都越向高能带方向移动。导带底向高能带方向移动大于价带顶向高能带方向移动。其次,研究了掺杂不同浓度Be条件下,Zn1-x BexO三元合金材料的光学性质。结果表明,Be掺杂量越增加,掺杂体系吸收光谱蓝移越显著,掺杂体系反射率损失率在低能区域峰值下降越显著,峰值所对应的能量向高能方向移动越显著,低能区域透光性越变强。
[Abstract]:ZnO is a new type of wide band gap direct band gap semiconductor material. The band gap width of hexagonal wurtzite structure. Zno is 3.37e V, and the exciton binding energy is 60me V. Because of the characteristic of ZnO, it has been favored by many scholars in the field of optoelectronic materials. At present, the computer simulation method is used to analyze and predict the properties of materials, which can not be separated from the rapid development of computer technology and the continuous improvement of computational physics. Especially, the theoretical calculation method of first principle has become a very important research method in physics. In this paper, the first principle calculation method based on density functional theory is used to calculate the formation energy, band gap width, density of state distribution, absorption spectrum and dielectric function of ZnO doped with different concentrations of be atoms by using Material Studio 5.0 software. Refractive index, reflectivity and energy loss spectrum are analyzed and discussed. Firstly, the results show that the higher the doping concentration of be atom is, the lower the lattice constants a and c are, and the more stable the doping system is, the less the formation energy is. The wider the band gap width is, the more the conduction band bottom and the valence band top move towards the high energy band. The direction of the conduction band moving towards the high energy band is larger than that of the valence band top to the high energy band. Secondly, the optical properties of Zn1-x BexO ternary alloy materials doped with different concentrations of be were investigated. The results show that the higher the doping amount is, the more significant the blue shift of absorption spectrum is, the more the peak value of reflectance loss decreases in the low energy region, and the more the energy corresponding to the peak shifts to the high energy direction. The light transmittance of low energy region becomes stronger.
【学位授予单位】：内蒙古师范大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：O469;TN304.2
本文编号：2180639
[Abstract]:ZnO is a new type of wide band gap direct band gap semiconductor material. The band gap width of hexagonal wurtzite structure. Zno is 3.37e V, and the exciton binding energy is 60me V. Because of the characteristic of ZnO, it has been favored by many scholars in the field of optoelectronic materials. At present, the computer simulation method is used to analyze and predict the properties of materials, which can not be separated from the rapid development of computer technology and the continuous improvement of computational physics. Especially, the theoretical calculation method of first principle has become a very important research method in physics. In this paper, the first principle calculation method based on density functional theory is used to calculate the formation energy, band gap width, density of state distribution, absorption spectrum and dielectric function of ZnO doped with different concentrations of be atoms by using Material Studio 5.0 software. Refractive index, reflectivity and energy loss spectrum are analyzed and discussed. Firstly, the results show that the higher the doping concentration of be atom is, the lower the lattice constants a and c are, and the more stable the doping system is, the less the formation energy is. The wider the band gap width is, the more the conduction band bottom and the valence band top move towards the high energy band. The direction of the conduction band moving towards the high energy band is larger than that of the valence band top to the high energy band. Secondly, the optical properties of Zn1-x BexO ternary alloy materials doped with different concentrations of be were investigated. The results show that the higher the doping amount is, the more significant the blue shift of absorption spectrum is, the more the peak value of reflectance loss decreases in the low energy region, and the more the energy corresponding to the peak shifts to the high energy direction. The light transmittance of low energy region becomes stronger.
【学位授予单位】：内蒙古师范大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：O469;TN304.2
【参考文献】
相关期刊论文 前1条
1 郑树文;范广涵;章勇;何苗;李述体;张涛;;Be和Ca掺杂纤锌矿ZnO的晶格常数与能带特性研究[J];物理学报;2012年22期
，本文编号：2180639
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