Npj Comput. Mater.:二维材料量子点缺陷—建了数据库
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来自丹麦技术大学物理系的 Fabian Bertoldo 教授和 Sajid Ali 教授等,使用ASR 工作流程框架和MyQueue调度程序,对 82 种绝缘二维材料中的 503 种不同的本征点缺陷(空位和反位缺陷)进行了系统的密度泛函理论计算。他们计算了缺陷形成能、电荷跃迁能级,平衡载流子浓度,费米能级位置,缺陷原子结构,波函数的对称性分析、磁性如超精细耦合参数,零场分裂,以及光学跃迁偶极子。此外,他们还研究了具有高度自旋基态的缺陷的激发态特性、零声子线能量、辐射寿命和光致发光线形。分析表明,许多研究的缺陷可能以可观的浓度存在于主体材料中,从而证实了它们对主体材料性质的重要性和相关性。基于对单个本征缺陷的热力学和电子特性,他们发现了许多缺陷容错离子绝缘体。此外,他们还发现了几种具有高载流子浓度的半导体。所有的生成数据都收集在量子点缺陷 (QPOD) 数据库中,QPOD数据与二维材料数据库(C2DB)相关联,可以通过浏览器进行访问。这项工作为探索二维材料中点缺陷的物理特性提供了一个强大的平台,它既可以作为免费的查找表,也可以作为计算研究的基准参考。
该文近期发表于npj Computational Materials 8:56 (2022),英文标题与摘要如下,点击左下角“阅读原文”可以自由获取论文PDF。
Quantum point defects in 2D materials - the QPOD database
Fabian Bertoldo, Sajid Ali, Simone Manti & Kristian S. Thygesen
Atomically thin two-dimensional (2D) materials are ideal host systems for quantum defects as they offer easier characterisation, manipulation and read-out of defect states as compared to bulk defects. Here we introduce the Quantum Point Defect (QPOD) database with more than 1900 defect systems comprising various charge states of 503 intrinsic point defects (vacancies and antisites) in 82 different 2D semiconductors and insulators. The Atomic Simulation Recipes (ASR) workflow framework was used to perform density functional theory (DFT) calculations of defect formation energies, charge transition levels, Fermi level positions, equilibrium defect and carrier concentrations, transition dipole moments, hyperfine coupling, and zero-field splitting. Excited states and photoluminescence spectra were calculated for selected high-spin defects. In this paper we describe the calculations and workflow behind the QPOD database, present an overview of its content, and discuss some general trends and correlations in the data. We analyse the degree of defect tolerance as well as intrinsic dopability of the host materials and identify promising defects for quantum technological applications. The database is freely available and can be browsed via a web-app interlinked with the Computational 2D Materials Database (C2DB).
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