兴奋剂
带隙
物理
结晶学
电子结构
能量(信号处理)
密度泛函理论
材料科学
凝聚态物理
化学
量子力学
作者
Matthew J. Wahila,Zachary W. Lebens-Higgins,Adam J. Jackson,David O. Scanlon,Tien‐Lin Lee,Jiaye Zhang,Kelvin H. L. Zhang,Louis F. J. Piper
出处
期刊:Physical review
日期:2019-08-15
卷期号:100 (8)
被引量:14
标识
DOI:10.1103/physrevb.100.085126
摘要
$\mathrm{Zn}{M}_{2}^{III}{\mathrm{O}}_{4}$ (${M}^{III}=\text{Co}$, Rh, Ir) spinels have been recently identified as promising $p$-type semiconductors for transparent electronics. However, discrepancies exist in the literature regarding their fundamental optoelectronic properties. In this paper, the electronic structures of these spinels are directly investigated using soft/hard x-ray photoelectron and x-ray absorption spectroscopies in conjunction with density functional theory calculations. In contrast to previous results, ${\mathrm{ZnCo}}_{2}{\mathrm{O}}_{4}$ is found to have a small electronic band gap with forbidden optical transitions between the true band edges, allowing for both bipolar doping and high optical transparency. Furthermore, increased $d\ensuremath{-}d$ splitting combined with a concomitant lowering of Zn $s/p$ conduction states is found to result in a ${\mathrm{ZnCo}}_{2}{\mathrm{O}}_{4}\phantom{\rule{0.28em}{0ex}}(\text{ZCO})<{\mathrm{ZnRh}}_{2}{\mathrm{O}}_{4}\phantom{\rule{0.28em}{0ex}}(\text{ZRO})\ensuremath{\approx}{\mathrm{ZnIr}}_{2}{\mathrm{O}}_{4}\phantom{\rule{0.28em}{0ex}}(\text{ZIO})$ band gap trend, finally resolving long-standing discrepancies in the literature.
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