PbZrO3(110)极化表面指向合成的理论探索

锆钛酸铅薄膜材料由于其优异的性能被广泛应用于介电和压电材料领域, 尽管在材料中有诸多应用, 但是目前锆钛酸铅材料的极化表面指向合成技术依然不够成熟. 因此本文通过第一性原理方法对PbZrO3 (110) 表面开展了理论研究, 计算了(110)极化表面的原子结构和电子结构, 得到了稳定化相图. 计算的结果表明, 计量比表面是通过改变电子结构满足极化补偿, 非计量比表面则是通过自掺杂满足极化补偿. 在铅和氧含量均较低的合成条件下,PbZrO(110)终结面可以稳定合成; 在铅和氧含量都很高或者铅含量很低、 氧含量较高的条件下, O2 (110) 终结面可以稳定合成; 在其它条件下, 合成的计量比(110)表面容易转化为(001) 面, 但是可以通过表面自掺杂的方式保证部分条件下(110)表面稳定性.

First Principle Study on the Synthesis of PbZrO3(110) Polarized Surface

PbZr1-xTix O3 (PZT) thin films are widely used in dielectric and piezoelectric materials because of their excellent properties. Although there are many applications in different fields, PZT polarization surface pointing synthesis technology is still not mature enough at present. Here, the atomic and electronic structures of the polarized surface of PbZrO3 (110) are calculated by first principle method, and the stable phase diagram are obtained. The calculated results show that the stoichiometric surface is satisfied with polarization compensation by changing the electronic structure, while the nonstoichiometric surface is satisfied by self-doping. PbZrO (110) terminal surface could be synthesized stably under the condition of low lead and oxygen content, while the O2 (110) terminal surface may be synthesized stably under the condition that the lead and oxygen content is very high or the lead content is very low, and the oxygen content is high. Under other conditions, the synthesized (110) surface maybe easily transformed into (001 ) surface, but the surface stability of (110) can be guaranteed by surface self-doping.