【摘要】：ZnO作為一種新型優(yōu)良的寬禁帶直接帶隙半導(dǎo)體材料,常溫常壓下呈現(xiàn)六角纖鋅礦結(jié)構(gòu)。Zn O的禁帶寬度為3.37e V,其激子束縛能為60me V。由于ZnO本身特性,它在光電材料這一方面一直深受廣大學(xué)者的青睞�，F(xiàn)階段運(yùn)用計算機(jī)模擬計算方法進(jìn)行材料性質(zhì)的分析預(yù)測技術(shù)逐漸成熟,這是離不開高速發(fā)展的計算機(jī)技術(shù)以及不斷完善的計算物理學(xué),尤其在這些助力推動下第一性原理的理論計算方法已經(jīng)成為當(dāng)今物理學(xué)中非常重要的研究手段。本文主要采用了基于密度泛函理論的第一性原理計算方法,運(yùn)用Material Studio 5.0軟件計算了摻雜不同濃度Be原子的ZnO材料的形成能、帶隙寬度、態(tài)密度分布、吸收光譜、介電函數(shù)、折射率、反射率和能量損失譜,并對結(jié)果進(jìn)行分析和討論。首先,研究表明,在四種不同濃度Be原子摻雜(0.0417、0.0833、0.125、0.1667)的條件下,Be原子摻雜濃度越增加,摻雜體系晶格常數(shù)a和c都減小,摻雜體系的穩(wěn)定性越增強(qiáng),形成能越減小,帶隙寬度越變寬,導(dǎo)帶底和價帶頂都越向高能帶方向移動。導(dǎo)帶底向高能帶方向移動大于價帶頂向高能帶方向移動。其次,研究了摻雜不同濃度Be條件下,Zn1-x BexO三元合金材料的光學(xué)性質(zhì)。結(jié)果表明,Be摻雜量越增加,摻雜體系吸收光譜藍(lán)移越顯著,摻雜體系反射率損失率在低能區(qū)域峰值下降越顯著,峰值所對應(yīng)的能量向高能方向移動越顯著,低能區(qū)域透光性越變強(qiáng)。
[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.
【學(xué)位授予單位】：內(nèi)蒙古師范大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：O469;TN304.2

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相關(guān)期刊論文 前1條

1 鄭樹文;范廣涵;章勇;何苗;李述體;張濤;;Be和Ca摻雜纖鋅礦ZnO的晶格常數(shù)與能帶特性研究[J];物理學(xué)報;2012年22期

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本文編號：2180639