Hanzhao Song, Zhigao Xie, Yimin Liao, Yan Wang, Chee-Keong Tan
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引用次数: 0
Abstract
This study is the first to explore the effect of selenium doping on the electronic properties of β-Ga2O3 through first-principles calculations. Selenium doping in β-Ga2O3 is a significant choice, as it has the potential to improve the material’s electronic properties. Previous work on β-Ga2O3 has focused primarily on other dopants, and the effect of selenium doping is not well understood. Therefore, this study fills an important gap in the current understanding of β-Ga2O3 doping. Selenium doping in β-Ga2O3 was studied by first-principles calculations with a hybrid functional, as this functional can offer a more accurate description of electronic properties, resulting in accurate electronic bandgap and defect level calculations. Our first-principles calculations reveal that selenium can be incorporated on both Ga and O sites under specific conditions. Specifically, under O-rich conditions, selenium atoms are more likely to substitute the Ga sites, whereas under Ga-rich conditions, they are more likely to substitute the O sites. With the formation energy analysis, our findings indicate that selenium doping on Ga sites can lead to n-type conductivity, with it acting as shallow donor. On the other hand, Se dopants at the O sites exhibit deep donor characteristics, rendering it ineffective in regulating the conductivity of β-Ga2O3 materials. Our findings suggest that Se can be used as a dopant to tune the β-Ga2O3 conductivity for electronic and photonic applications, provided that the atomic substitution on Ga sites can be effectively controlled. Our results will provide valuable theoretical insights for the refined use of selenium dopants in β-Ga2O3, as well as guidance and theoretical support for subsequent researchers in the selection of Ga2O3 dopants.
本研究首次通过第一原理计算探讨了硒掺杂对β-Ga2O3电子特性的影响。在 β-Ga2O3 中掺硒是一个重要的选择,因为它有可能改善材料的电子特性。以前有关 β-Ga2O3 的研究主要集中在其他掺杂剂上,而对硒掺杂的影响还不甚了解。因此,本研究填补了目前对 β-Ga2O3 掺杂理解的一个重要空白。我们采用混合函数进行第一性原理计算,研究了β-Ga2O3 中的硒掺杂,因为这种函数可以更准确地描述电子特性,从而进行精确的电子带隙和缺陷电平计算。我们的第一性原理计算显示,在特定条件下,硒可以同时掺入到镓和氧的位点上。具体来说,在富含 O 的条件下,硒原子更有可能取代 Ga 位点,而在富含 Ga 的条件下,硒原子更有可能取代 O 位点。通过对形成能的分析,我们的研究结果表明,在镓位点上掺硒可导致 n 型导电性,硒可充当浅供体。另一方面,在 O 位点上的硒掺杂物表现出深供体特性,使其不能有效调节 β-Ga2O3 材料的导电性。我们的研究结果表明,只要能有效控制 Ga 位点上的原子置换,Se 就能作为一种掺杂剂来调节 β-Ga2O3 的电导率,从而应用于电子和光子领域。我们的研究结果将为β-Ga2O3中硒掺杂剂的精细应用提供宝贵的理论见解,并为后续研究人员选择Ga2O3掺杂剂提供指导和理论支持。
期刊介绍:
The Journal of Electronic Materials (JEM) reports monthly on the science and technology of electronic materials, while examining new applications for semiconductors, magnetic alloys, dielectrics, nanoscale materials, and photonic materials. The journal welcomes articles on methods for preparing and evaluating the chemical, physical, electronic, and optical properties of these materials. Specific areas of interest are materials for state-of-the-art transistors, nanotechnology, electronic packaging, detectors, emitters, metallization, superconductivity, and energy applications.
Review papers on current topics enable individuals in the field of electronics to keep abreast of activities in areas peripheral to their own. JEM also selects papers from conferences such as the Electronic Materials Conference, the U.S. Workshop on the Physics and Chemistry of II-VI Materials, and the International Conference on Thermoelectrics. It benefits both specialists and non-specialists in the electronic materials field.
A journal of The Minerals, Metals & Materials Society.