{"title":"Electronic properties of corundum-like Ir2O3 and Ir2O3-Ga2O3 alloys","authors":"Shoaib Khalid, Anderson Janotti","doi":"10.1063/5.0232445","DOIUrl":null,"url":null,"abstract":"In the hexagonal, corundum-like structure, α-Ga2O3 has a bandgap of ∼ 5.1 eV, which, combined with its relatively small electron effective mass, high Baliga's figure of merit, and high breakdown field, makes it a promising candidate for power electronics. Ga2O3 is easy to dope n-type, but impossible to dope p-type, impeding the realization of some electronic device designs. Developing a lattice-matched p-type material that forms a high-quality heterojunction with n-type Ga2O3 would open new opportunities in electronics and perhaps optoelectronic devices. In this work, we studied Ir2O3 as a candidate for that purpose. Using hybrid density functional theory calculations we predict the electronic band structure of α-Ir2O3 and compare that to α-Ga2O3, and study the stability and electronic properties of α-(IrxGa1−x)2O3 alloys. We discuss the band offset between the two materials and compare it with recently available experimental data. We find that the Ir d bands that compose the top of the valence band in α-Ir2O3 are much higher in energy than O p bands in α-Ga2O3, possibly enabling effective p-type doping. Our results provide an insight into using the Ir2O3 or Ir2O3-Ga2O3 alloys as p-type material lattice-matched to α-Ga2O3 for the realization of p–n heterojunctions.","PeriodicalId":8094,"journal":{"name":"Applied Physics Letters","volume":null,"pages":null},"PeriodicalIF":3.5000,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applied Physics Letters","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.1063/5.0232445","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, APPLIED","Score":null,"Total":0}
引用次数: 0
Abstract
In the hexagonal, corundum-like structure, α-Ga2O3 has a bandgap of ∼ 5.1 eV, which, combined with its relatively small electron effective mass, high Baliga's figure of merit, and high breakdown field, makes it a promising candidate for power electronics. Ga2O3 is easy to dope n-type, but impossible to dope p-type, impeding the realization of some electronic device designs. Developing a lattice-matched p-type material that forms a high-quality heterojunction with n-type Ga2O3 would open new opportunities in electronics and perhaps optoelectronic devices. In this work, we studied Ir2O3 as a candidate for that purpose. Using hybrid density functional theory calculations we predict the electronic band structure of α-Ir2O3 and compare that to α-Ga2O3, and study the stability and electronic properties of α-(IrxGa1−x)2O3 alloys. We discuss the band offset between the two materials and compare it with recently available experimental data. We find that the Ir d bands that compose the top of the valence band in α-Ir2O3 are much higher in energy than O p bands in α-Ga2O3, possibly enabling effective p-type doping. Our results provide an insight into using the Ir2O3 or Ir2O3-Ga2O3 alloys as p-type material lattice-matched to α-Ga2O3 for the realization of p–n heterojunctions.
在六方刚玉状结构中,α-Ga2O3 的带隙为∼ 5.1 eV,再加上其相对较小的电子有效质量、较高的巴利加功勋值和较高的击穿场,使其成为功率电子器件的理想候选材料。Ga2O3 易于掺杂 n 型,但无法掺杂 p 型,这阻碍了某些电子器件设计的实现。开发一种能与 n 型 Ga2O3 形成高质量异质结的晶格匹配 p 型材料,将为电子器件乃至光电器件带来新的机遇。在这项研究中,我们将 Ir2O3 作为候选材料进行了研究。通过混合密度泛函理论计算,我们预测了 α-Ir2O3 的电子能带结构,并将其与α-Ga2O3 进行了比较,还研究了 α-(IrxGa1-x)2O3 合金的稳定性和电子特性。我们讨论了这两种材料之间的能带偏移,并将其与最近获得的实验数据进行了比较。我们发现,α-Ir2O3 中构成价带顶部的 Ir d 带的能量远高于 α-Ga2O3 中的 O p 带,这可能使 p 型掺杂成为可能。我们的研究结果为使用 Ir2O3 或 Ir2O3-Ga2O3 合金作为与 α-Ga2O3 晶格匹配的 p 型材料来实现 p-n 异质结提供了启示。
期刊介绍:
Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology.
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