论文标题
界面重建的第一原则调查外延srtio $ _3 $/si Photocathodes
First-principles investigation of interfacial reconstruction in epitaxial SrTiO$_3$/Si photocathodes
论文作者
论文摘要
如今，SI的外延SRTIO $ _3 $（STO）是基准初始平台，用于在Si上进一步添加功能性氧化物。用1/2单层（ML）SR覆盖范围和A（1 $ \ times $ 2）重建的Si表面带有SI二聚体行，最终的STO/SR/SI堆栈（1 $ \ times $ 1 $ \ times $ 1）s s s s s s sr-sr覆盖和A（1 $ \ times $ 1），开始了SR-PASSI的SI底物的Sto增长，并（1 $ \ times $ 2）重建了Si二聚体，并没有dimer。使用第一原理密度函数理论计算，我们研究了界面如何从1/2 mL到1 mL SR覆盖率演变，得出的结论是，后者确实是最稳定的，并且界面的重建发生在层层沉积的早期阶段。进一步，我们确定最终稳定界面的带对齐，并评估其作为还原的光电阴极的潜在兴趣。
Epitaxial SrTiO$_3$ (STO) on Si is nowadays the benchmark initial platform for the further addition of functional oxides on Si. Starting the growth of STO on a Sr-passivated Si substrate with 1/2 monolayer (ML) Sr coverage and a (1 $\times$ 2) reconstructed Si surface with rows of Si dimers, the final STO/Sr/Si stack exhibits 1 ML Sr coverage and a (1 $\times$ 1) Si surface without dimer. Using first-principles density functional theory calculations, we investigate how the interface evolves from 1/2 ML to 1 ML Sr coverage, concluding that the latter is indeed most stable and that the reconstruction of the interface takes place during the early stage of the layer-by-layer deposition. Going further, we determine the band alignment of the final stable interface and assess its potential interest as photocathode for water reduction.
