本文選題：p型ZnO　切入點：氧空位　出處：《燕山大學(xué)》2015年碩士論文　論文類型：學(xué)位論文

【摘要】：作為典型的寬禁帶半導(dǎo)體材料之一,氧化鋅(Zn O)抗輻射能力強、激子束縛能高等優(yōu)異的性能使其在光電、鐵磁、光敏等領(lǐng)域具備廣闊的應(yīng)用前景。由于Zn O中存在著大量的本征施主缺陷所造成的自補償效應(yīng),導(dǎo)致Zn O在雜質(zhì)摻雜改性方面呈現(xiàn)單極性,其p型特性很難實現(xiàn)。并且其p型雜質(zhì)受主能級普遍偏高,且固溶度較低,使得其p型特性不能穩(wěn)定保持,嚴(yán)重制約著其在光電領(lǐng)域的應(yīng)用,因此實現(xiàn)穩(wěn)定有效的p型Zn O轉(zhuǎn)變具有重大意義。本文基于密度泛函理論的第一性原理,針對Zn O中普遍存在的較為穩(wěn)定的本征施主缺陷氧空位(VO),在考慮氧空位缺陷的情況下對Zn O進行p型摻雜。論文以Ag原子替位Zn原子形成的替位缺陷作為受主雜質(zhì),通過引入S原子來調(diào)節(jié)Ag的固溶度,降低其受主能級,并在一定程度上抑制氧空位的自補償效應(yīng)。論文首先通過研究Ag摻雜理想Zn O與含氧空位Zn O的能帶結(jié)構(gòu)和態(tài)密度,分析了氧空位對Ag摻雜的自補償效應(yīng)的內(nèi)部機理;然后進一步研究了不同Ag、S、VO濃度配比的Zn O體系的電子結(jié)構(gòu),分析了引入S對抑制氧空位自補償效應(yīng)以及提升Ag的固溶度、降低受主能級的機制;最后計算了不同體系下的雜質(zhì)元素結(jié)合能及缺陷形成能,確定了p型摻雜的有效性和體系的穩(wěn)定性。論文研究發(fā)現(xiàn)S元素的引入可以在輔助Ag實現(xiàn)Zn O的p型轉(zhuǎn)化的同時,抑制氧空位的自補償效應(yīng)等不利影響。采用Ag、S、氧空位(VO)的濃度比為1:2:1時更能最優(yōu)化的保證Zn O的p型導(dǎo)電特性。
[Abstract]:As one of the typical wide band gap semiconductor materials, zinc oxide (ZnO) has strong radiation resistance, high exciton binding energy, high performance in optoelectronic, ferromagnetic, Guang Min and other fields have broad application prospects. Due to the existence of a large number of intrinsic donor defects in Zno, the self-compensation effect leads to the monopole of Zn O in impurity doping modification. The p-type characteristic is very difficult to realize, and its p-type impurity acceptor energy level is generally on the high side, and the solid solubility is low, which makes its p-type characteristic unstable, which seriously restricts its application in the field of optoelectronics. Therefore, it is of great significance to realize a stable and effective p-type Zn O transition. This paper is based on the first principle of density functional theory. In view of the existence of stable oxygen vacancies of intrinsic donor defects in Zn O, Zn O was doped with p type under the consideration of oxygen vacancy defects. In this paper, the substitution defects formed by the substitution of Zn atoms at Ag atoms were used as acceptor impurities. By introducing S atoms to adjust the solid solubility of Ag, reduce its acceptor energy level, and restrain the self-compensation effect of oxygen vacancy to some extent. Firstly, the energy band structure and density of states of Ag doped ideal Zn O and oxygen containing vacancy Zn O are studied. The internal mechanism of self-compensation effect of oxygen vacancy on Ag doping was analyzed, and then the electronic structure of Zn / O system with different Ag-Sn-VO concentration ratio was studied, and the effect of introducing S on suppressing oxygen vacancy self-compensation effect and enhancing Ag solid solubility were analyzed. Finally, the binding energy of impurity elements and the formation energy of defects in different systems are calculated. The efficiency of p-type doping and the stability of the system are determined. It is found that the introduction of S element can assist Ag to realize p-type conversion of Zno. The negative effects such as self-compensation effect of oxygen vacancy are suppressed. The concentration of oxygen vacancy VOO is better than that of 1: 2: 1 to ensure the p-type conductivity of Zn-O.
【學(xué)位授予單位】：燕山大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：TN304

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本文編號：1560055