晶体缺陷
光致发光
偶极子
量子点
密度泛函理论
凝聚态物理
材料科学
半导体
数据库
物理
计算机科学
纳米技术
量子力学
光电子学
作者
Fabian Bertoldo,Sajid Ali,Simone Manti,Kristian Sommer Thygesen
标识
DOI:10.1038/s41524-022-00730-w
摘要
Abstract 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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