本文關(guān)鍵詞：（V,Cu,Fe）單摻ZnO電子結(jié)構(gòu)和磁光性能影響的研究　出處：《內(nèi)蒙古工業(yè)大學(xué)》2015年碩士論文　論文類型：學(xué)位論文

  更多相關(guān)文章： (V、Cu、Fe)摻雜ZnO 電子結(jié)構(gòu) 磁光性能 第一性原理

【摘要】：Zn O是一種新型Ⅱ-Ⅵ族化合物,具有無毒無污染、原料豐富易得、制備成本低、熱穩(wěn)定性和化學(xué)穩(wěn)定性高等優(yōu)點(diǎn)。同時(shí),在室溫下,Zn O還具有3.37e V的直接寬禁帶,60me V的高激子束縛能。因此,Zn O已在氣體傳感器、太陽能電池、壓敏電阻、液晶顯示器、紫外半導(dǎo)體激光器、透明導(dǎo)電薄膜以及稀磁半導(dǎo)體等方面具有廣泛的應(yīng)用前景。研究發(fā)現(xiàn),通過(V、Cu、Fe)摻雜過渡金屬可改進(jìn)和完善Zn O的磁光性能的影響,尤其是合理解釋了實(shí)驗(yàn)中有爭議的摻雜體系Zn O吸收光譜分布的影響。本文利用第一性原理,采用GGA+U的方法,對未摻雜Zn O及摻雜Zn O進(jìn)行模擬計(jì)算,重點(diǎn)研究了過渡元素(V、Cu、Fe)摻雜對Zn O的電子結(jié)構(gòu)和磁光性能的影響,具體創(chuàng)新點(diǎn)如下:首先,研究了Zn1-xVx O(x=0、0.0417和0.0625)三種超胞的電子結(jié)構(gòu)、磁性和吸收光譜的影響。計(jì)算結(jié)果表明,隨著V摻雜量的增加,摻雜越容易、磁性越增強(qiáng)、體系共價(jià)鍵越增強(qiáng)、離子鍵越減弱、總能量越降低、體系結(jié)構(gòu)越穩(wěn)定。同時(shí),摻雜體系產(chǎn)生多余的電子越增加、電荷之間的相互作用越增強(qiáng)、Burstein-Moss效應(yīng)越明顯、使體系吸收帶邊越向低能級方向移動、最小光學(xué)帶隙越變寬、吸收光譜藍(lán)移越增強(qiáng)。其次,Cu替位摻雜Zn O體系吸收光譜藍(lán)移和紅移兩種相反的實(shí)驗(yàn)結(jié)果均有文獻(xiàn)報(bào)道。為解決這個(gè)矛盾,研究了未摻雜Zn O、Zn0.9687Cu0.0313O、Zn0.9375Cu0.0625O和Zn32Cu O32超胞的電子結(jié)構(gòu)和吸收光譜。計(jì)算結(jié)果表明,Cu替位摻雜量越增加,總能量越增加、摻雜體系越不穩(wěn)定、形成能越增加、摻雜越難、摻雜體系的導(dǎo)帶底向低能級方向移動、而價(jià)帶頂?shù)奈恢脦缀醪粍�、帶隙寬度越變窄、吸收光譜越紅移。同時(shí),研究發(fā)現(xiàn),Cu間隙摻雜體系的帶隙和吸收光譜變化趨勢與替位摻雜體系的相反。再者,研究了Fe高摻雜濃度對Zn O磁光性能的影響。對未摻雜Zn O、Zn0.9687Fe0.0313O和Zn0.9583Fe0.0417O超胞的最小光學(xué)帶隙和吸收光譜進(jìn)行了分析。計(jì)算結(jié)果表明,在Fe摻雜量為1.563~2.083at%的范圍內(nèi),Fe摻雜量越增加、體系的價(jià)帶頂向低能級方向移動、最小光學(xué)帶隙越寬,吸收光譜藍(lán)移越顯著。最后,考慮到Zn O的單極性結(jié)構(gòu),對四種不同空間有序占位雙摻Fe原子組態(tài)Zn14Fe2O16進(jìn)行磁性的研究。結(jié)果表明,這些組態(tài)具有鐵磁有序的基態(tài),鐵磁穩(wěn)定性是通過雙交換作用實(shí)現(xiàn)的,研究發(fā)現(xiàn)雙摻Fe原子偏沿c軸方向越近、鐵磁性越增強(qiáng)、高自旋極化率越高、居里溫度越高、預(yù)測能夠超過室溫。Fe摻雜有利于提高Zn O體系的鐵磁性,有望獲得穩(wěn)定性高、居里溫度高、自旋極化率越高的稀磁半導(dǎo)體材料。
[Abstract]:Zn O is a new type of II-VI compounds, has no pollution, abundant raw material, low production cost, high thermal stability and chemical stability advantages. At the same time, at room temperature, direct wide bandgap Zn O also has 3.37e V, 60me high exciton binding energy of V. Therefore, Zn O in solar cells, gas sensors, varistors, liquid crystal display, UV semiconductor laser, and has wide application prospect and transparent conductive films of diluted magnetic semiconductors and so on. The study found that the (V, Cu, Fe) doped with transition metals can improve and perfect Zn O magneto-optical properties, especially the reasonable explain the Zn doping O controversial absorption spectrum were discussed in the experiment. By using the first principle, use GGA+U method to simulate the undoped Zn and O doped Zn O, focusing on the transition elements (V, Cu, Fe) doped Zn O electronic structure Optical and magnetic properties, the main innovations are as follows: firstly, the research of Zn1-xVx O (x=0,0.0417 and 0.0625) three kinds of electronic structure of the super cell, the effects of the magnetic and absorption spectra. The results show that with the increase of V doping and doping more easily, more magnetic enhancement system of covalent bond is enhanced, ion the key is weakened, the total energy is reduced, the system structure is more stable. At the same time, doping system of excess electron increases, the interaction between the charge is increased, the Burstein-Moss effect was more obvious, make the system more absorption edge to the low level moves, the minimum optical band gap became more and more wide, a blue shift in the absorption spectra enhanced. Secondly, substitutional Cu doped Zn O system absorption spectra of blue and red shift of two opposite results were reported in the literature. In order to solve this contradiction, Zn0.9687Cu0.0313O of undoped Zn, O, Zn0.9375Cu0.0625O and Zn32Cu electronic O32 ultra cell The structure and absorption spectrum. The results showed that Cu substitution doping amount increases, the total energy increases, the doped system is not stable, the formation energy increases, doping more difficult, the conduction band doped bottom to the low level direction, and the top of the valence band position almost motionless, the band gap width is narrow, absorption spectrum is red shifted. At the same time, the study found that the band gap of Cu doped gap and the absorption spectrum changes with the substitutional doping system instead. Furthermore, the effects of Fe doping concentration on the properties of Zn O magnetic light. For Zn doped O, Zn0.9687Fe0.0313O and Zn0.9583Fe0.0417O of the super cell optical band gap and the minimum the analysis of absorption spectra. The results show that the Fe doping concentration range of 1.563~2.083at%, Fe doping system increases, the top of the valence band shifts to lower level direction, the minimum optical band gap is wide, a blue shift in the absorption spectra is more significant. Finally, considering Z Unipolar structure of n O, a study of double doped Fe magnetic ordered atomic configuration Zn14Fe2O16 accounted for four different kinds of space. The results show that the ground state configuration has ordered ferromagnetic, ferromagnetic stability is achieved through double exchange interaction, the study found that double doped Fe atom along the c axis near the iron the stronger the magnetic, high spin polarization rate is high, the Curie temperature is high, can predict over room temperature.Fe doping is beneficial to improve the ferromagnetism in Zn O system, is expected to achieve high stability, high Curie temperature, the higher the rate of spin polarization of the diluted magnetic semiconductors.

【學(xué)位授予單位】：內(nèi)蒙古工業(yè)大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：TN304.25

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