使用第一原则识别宽带间隙半导体的发光缺陷
Ruirong Bai1, Zhennan Lin1, Menglin Huang2
1Key Laboratory of Polar Materials and Devices (MOE) and Department of Electronics, East China Normal University, Shanghai 200241, People's Republic of China.
概括
第一个原则的计算准确地确定了宽带间隙半导体中发光的缺陷来源. 这些计算方法,包括密度函数理论,可以预测光学应用的缺陷特性.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算材料科学科学 计算材料科学
背景情况:
- 宽带间隙半导体的缺陷会导致发光,这对于光学和电光学设备至关重要.
- 对发光源的实验性鉴定具有挑战性.
- 第一原则计算方法为理解缺陷属性提供了预测能力.
研究的目的:
- 审查用于识别发光的缺陷来源的计算方法.
- 提供对缺陷特性及其与发光的关系的见解.
- 突出第一原则方法在缺陷表征中的实用性.
主要方法:
- 密度函数理论 (DFT) 用于缺陷形成能量和过渡水平.
- 模拟排放光谱的黄瑞斯方程.
- 弗兰克-康登理论对激发/发射能量和零声线.
- 费米的黄金规则和静态合理论用于辐射/非辐射寿命.
主要成果:
- 证明了第一原则方法识别发光缺陷的能力.
- 例如包括CuI (红色发光) 和GaN (黄色发光),涉及缺陷带边缘过渡.
- 例如还包括4H-SiC中的空缺和h-BN中的VNNB缺陷,涉及缺陷-缺陷水平过渡.
结论:
- 第一原则方法是识别半导体发光缺陷的强大工具.
- 与高通量计算和机器学习的集成可以进一步提高效率.
- 这种方法有助于设计和应用具有定制光学特性的半导体材料.
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