未掺杂$α$ - PbO中n型和p型导电性的起源：缺陷的作用
Origin of n- and p-type conductivity in undoped $α$-PbO: role of defects
摘要：
第一性原理计算（GGA）已被应用于研究$α$ -PbO中的晶体学缺陷，以理解在其它未掺杂的$α$ -PbO中$n$ -和$p$ -型导电性的起源。据发现，在缺氧的环境中的沉积被定义在我们的模拟中的Pb富/O贫限制刺激O空位和Pb晶体的形成，其特征都是由相当低的形成能$\sim$ 1.0 eV。被两个电子占据的O空位将这两个缺陷之间的电子和空穴的平衡转移到电子过量（四个电子对两个空穴），这导致$n$型掺杂。对于Pb-贫/O-富的限制，过量的氧触发形成的O型晶体，其特征在于这样一个低的形成能量，预测这种缺陷的自发出现。结果表明，氧杂质的浓度能够达到极限值，其值等于可能的缺陷位数（$\sim 10^{22}$ cm $^{-3}$）.由O间隙形成的局域态被两个空穴占据，并且由于没有合理浓度的其他缺陷来平衡空穴冗余，因此诱导了$p$型掺杂。
英文摘要：
The first principles calculations (GGA) have been applied to study the crystallographic defects in $α$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $α$-PbO. It was found that deposition in the oxygen-deficient environment to be defined in our simulations by the Pb-rich/O-poor limit stimulates a formation of the O vacancies and the Pb interstitials both to be characterized by quite low formation energies $\sim$ 1.0 eV. The O vacancy being occupied by two electrons shifts a balance of electrons and holes between these two defects to excess of electrons (four electrons against two holes) that causes the $n$-type doping. For the Pb-poor/O-rich limit, an excess of oxygen triggers a formation of the O interstitials characterized by such a low formation energy that spontaneous appearance of this defect is predicted. It is shown that the concentration of the O interstitials is able to reach the extreme magnitude equal to number of the possible defect sites ($\sim 10^{22}$cm$^{-3}$). The localized state formed by the O interstitial is occupied by two holes and because there are no other defects in reasonable concentration to balance the hole redundancy, $p$-type doping is induced.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
