Luminescence From Localized States in Solids: A First‐Principles Perspective DOI Open Access

Zewei Li,

Jiahao Xie, Muhammad Faizan

et al.

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 3, 2025

Abstract Localized‐state luminescence (LSL) has emerged as a promising mechanism for high‐performance optoelectronic applications, including lighting, photodetection, and quantum technologies. Characterized by rich intriguing spectral features, LSL involves significant electron‐phonon coupling, which varies in strength across different systems. First‐principles methods, particularly density functional theory (DFT) its extensions provide an efficient framework modeling the process with reasonable accuracy. This comprehensive review examines DFT‐based studies on three representative types of solids: from self‐trapped excitons (STEs), normal defects, intentionally doped ions. The discussion begins overview entire process, highlighting computational methods excited state structures energies, well simulations luminescent spectrum within multi‐phonon transition framework. Detailed discussions follow, focusing structural distortion modes STEs, behavior mechanisms Finally, strategies to address current challenges advance theoretical design materials are proposed, offering valuable insights future developments field.

Language: Английский

Luminescence From Localized States in Solids: A First‐Principles Perspective DOI Open Access

Zewei Li,

Jiahao Xie, Muhammad Faizan

et al.

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 3, 2025

Abstract Localized‐state luminescence (LSL) has emerged as a promising mechanism for high‐performance optoelectronic applications, including lighting, photodetection, and quantum technologies. Characterized by rich intriguing spectral features, LSL involves significant electron‐phonon coupling, which varies in strength across different systems. First‐principles methods, particularly density functional theory (DFT) its extensions provide an efficient framework modeling the process with reasonable accuracy. This comprehensive review examines DFT‐based studies on three representative types of solids: from self‐trapped excitons (STEs), normal defects, intentionally doped ions. The discussion begins overview entire process, highlighting computational methods excited state structures energies, well simulations luminescent spectrum within multi‐phonon transition framework. Detailed discussions follow, focusing structural distortion modes STEs, behavior mechanisms Finally, strategies to address current challenges advance theoretical design materials are proposed, offering valuable insights future developments field.

Language: Английский

Citations

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