DFT和USPEX透明导电氧化物对立方CaTiO3钙钛矿Ca位的不等价取代
The inequivalent substitution on Ca site of cubic CaTiO3 perovskite for transparent conductive oxides from USPEX and DFT
摘要：
通用结构预测器USPEX基于遗传进化算法，辅助探索不同浓度下Na+取代Ca 2+的最稳定结构，适用于p型透明导电氧化物应用。研究发现，NaCa的2个原子保持八面体堆积和立方相，没有氧空位的存在，但费米能级的电子损失导致进入价带，实现p型TCO的特征。而另一些则由于氧空位的补偿而保持绝缘体特性。用Al ~（3+）取代Ca ~（2+），使费米能级进入n型TCO的导带，具有四方相的对称性。计算了p型Ca_（0.75）Na_（0.25）TiO_3和n型Ca_（0.75）Al_（0.25）TiO_3的输运性质，发现p型Ca_（0.75）Na_（0.25）TiO_3由于其边缘的弯曲，迁移率更高。
英文摘要：
Based on genetic evolution algorithm, universal structure predictor USPEX assists to explore the most stable structure from Na+ substituting Ca2+ under variable concentration, for p type transparent conductive oxide application. The study finds 2 atoms of NaCa maintain the octahedral packing and cubic phase without the presence of oxygen vacancy, but the electron loss causes in fermi level entering into valence band, realizing p type TCOs character. While others still remain insulator character due to the compensation of oxygen vacancy. Applying Al3+ substituting Ca2+ achieve the fermi level into conduction band with n-type TCOs, with the symmetry of tetragonal phase. And the transport properties for p- type Ca0.75Na0.25TiO3 and n-type Ca0.75Al0.25TiO3 are calculated, the mobility in p- type Ca0.75Na0.25TiO3 is more superior owing to its curvature edge.
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。
