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中文摘要：
为了研究p型ZnO的掺杂改性,本文运用第一性原理密度泛函理论研究了未掺杂,Al、N单掺杂和Al-N共掺杂ZnO晶体的几何结构、能带结构、电子态密度。计算结果表明：未掺杂,Al、N单掺杂和Al-N共掺杂ZnO的超晶胞体积分别为0.2043 nm3、0.2034 nm3、0.2027 nm3、0.1990 nm3,带隙分别为0.72 eV、0.71 eV、0.60 eV、0.55 eV;N是比较理想的p型掺杂受主,若在禁带中再引入激活施主Al后,可填充的电子数由原来的19个增加到24个,N原子接受从价带跃迁的电子使价带产生非局域化空穴载流子,从而提高了晶体的导电性。与未掺杂,Al、N单掺杂相比,Al-N共掺杂ZnO具有更稳定的结构,更窄的带隙,更好的导电性,更有利于实现p型化。
英文摘要：
In order to study the doping modification of the p-type ZnO,the geometric structure,band structure and state density of pure ZnO,Al-doped,N-doped and Al-N co-doped ZnO were investigated by the first-principles density functional theory in this paper.The calculation results show that the supercell volume and band gap of pure ZnO,Al-doped,N-doped and Al-N co-doped ZnO are 0.2043 nm3,0.2034 nm3,0.2027 nm3,0.1990 nm3 and 0.72 eV,0.71 eV,0.60 eV,0.55 eV,respectively;N is an ideal p-type doping agent,the number of filled electrons increase from 19 to 24 after the re-introduction of the activated donor Al in the band gap,and N accepting the electrons jumping from the valence band makes the valence band produce delocalized hole carriers,which enhances the conductivity of the crystal.Compared with pure ZnO and Al,N single-doped ZnO,Al-N co-doped ZnO has better stable structure,a narrower band gap,better conductivity,thus it is more beneficial for the formation of p-type ZnO.
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