$lpha$-GaFirst Principles Study on Electronic Structures of <tex>$lpha$</tex>-Ga<inf>2</inf>O<inf>3</inf> and <tex>$lpha$</tex>-Ir<inf>2</inf>O<inf>2</inf>
First principles studies were carried out for $lpha$-Ga2O3 and $lpha$-Ir2O3 to investigate their electronic band structures. The lattice parameters of $lpha$-Ga2O3 and rutile-structured IrO2 were in good agreement with experimental results. We presented calculated lattice parameters of $lpha$-Ir2O3. HSE06 hybrid functional was used for calculations of their electronic band structures. $lpha$-Ir2O3 was found to have an indirect bandgap of 2.62 eV and the valence and conduction bands were formed by d-electrons. By leveling $Gamma$ point of oxygen 2p electron energy, the band alignment of $lpha$-Ga2O3/$lpha$-Ir2O3 heterostructures is expected to be a type-II staggered structure.
展开▼
机译：第一个原则研究进行了 $ alpha $ -GA. 2 O. 3 和 $ alpha $ -ir. 2 O. 3 调查他们的电子频带结构。晶格参数 $ alpha $ -GA. 2 O. 3 和金红石结构的IRO 2 与实验结果吻合良好。我们提出了计算的晶格参数 $ alpha $ -ir. 2 O. 3 。 HSE06杂交功能用于计算其电子频带结构的计算。 $ alpha $ -ir. 2 O. 3 发现具有2.62eV的间接带隙，并且通过D-Electrons形成价和传导带。通过平整 $ gamma $ 氧气2P电子能源点，带对准 $ alpha $ -GA. 2 O. 3 / $ alpha $ -ir. 2 O. 3 预期异质结构是II型交错结构。
展开▼
