超宽禁带半导体NaYO_(2)的光电性质的第性原理研究  

Optoelectronic Properties of Ultra-Wide-Bandgap Semiconductor NaYO_(2):A First-Principles Study

作　　者：Nisar Muhammad M.U.Muzaffar 李会民[3] 丁泽军[1] Nisar Muhammad;M.U.Muzaffar;Hui-min Li;Ze-jun Ding(Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics,University of Science and Technology of China,Hefei 230026,China;International Center for Quantum Design of Functional Materials(ICQD),Hefei National Laboratory for Physical Sciences at Microscale(HFNL),and CAS Center for Excellence in Quantum Information and Quantum Physics,University of Science and Technology of China,Hefei 230026,China;Supercomputing Center,University of Science and Technology of China,Hefei 230026,China)

机构地区：[1]中国科学技术大学物理系,合肥微尺度物质科学国家研究中心,合肥230026 [2]中国科学技术大学合肥微尺度物质科学国家研究中心,国际功能材料量子设计中心,中国科学院量子信息与量子物理卓越中心,合肥230026 [3]中国科学技术大学超级计算中心,合肥230026

出　　处：《Chinese Journal of Chemical Physics》2023年第2期186-192,I0055,共8页化学物理学报（英文）

基　　金：The work was supported by the National Key Research and Development Project(2019YFF0216404);Education Ministry through“111 Project 2.0”(BP0719016).

摘　　要：超宽禁带半导体在发展电子器件的性能方面具有巨大潜力.本文利用密度泛函理论和精确的屏蔽杂化泛函计算了两种不同相的NaYO_(2)的电子和光学性质.电子结构计算结果表明,NaYO_(2)的单斜相和三方相都表现为直接带隙,大小分别5.6 eV和5.4 eV,超越了公认的金刚石和GaN半导体材料,为半导体行业提供了一个物理上现实的材料平台.研究了NaYO_(2)两相的光学性质,发现它们在红外和可见光区都是透明的.因此,NaYO_(2)可被用作红外窗口材料.Ultra-wide-bandgap semiconductors have tremendous potential to advance electronic devices,as device performance improves nonlinearly with increasing gap.In this work we employ densityfunctional theory with the accurate screened-hybrid functional to evaluate the electronic and optical properties of NaYO_(2) in two different phases.The electronic structure calculation results show that both monoclinic and trigonal phases of NaYO_(2) exhibit direct bandgaps of 5.6 eV and 5.4 eV,respectively,offering a physically realistic material platform to derive the semiconductor industry beyond the well-established diamond and GaN semiconducting materials.Next,we investigate the optical properties and reveal that both phases of NaYO_(2) are transparent in the infrared and visible regions,thereby,these materials can be used as infrared window materials.

关 键 词：NaYO_(2) 第一性原理计算 电子结构 光学性质 

分 类 号：TQ131.12[化学工程—无机化工] TN304[电子电信—物理电子学]