The self-trapped holes in AlP:KH₂PO₄ crystals: A DFT + U description

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-09-10 DOI:10.1016/j.chemphys.2025.112942

Jianghai Wang , Tingyu Liu , Wei Hong , Zehao Feng , Huifang Li , Xu Lu

引用次数: 0

Abstract

The self-trapped hole (STH) caused by the defect Al substituting for P (Al_P) in KH₂PO₄ (KDP) crystals have been studied by Density functional theory (DFT) + U and the bond distortion method (BDM). The STH is localized mainly on two O atoms in the lattice, with a shape characteristic of an O 2p orbital and STHs can stably exist in this system. The STHs introduce isolated defect states (O 2p) in the bandgap and generate an absorption spectrum peaking at 313 nm., which is consistent with experimental results. The defect transformation level of STH is in the bandgap, which can assist multi-photon absorption, thereby reducing laser-induced damage threshold (LIDT).

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AlP:KH₂PO₄晶体中的自困空穴：DFT + U描述

采用密度泛函理论(DFT) + U和键畸变法（BDM）研究了KH₂PO₄（KDP）晶体中Al取代P （AlP）缺陷引起的自困空穴（STH）。shs主要定位在晶格中的两个O原子上，具有O 2p轨道的形状特征，shs可以稳定存在于该体系中。STHs在带隙中引入孤立缺陷态o2p，在313 nm处产生吸收谱峰，与实验结果一致。STH的缺陷转变能级在带隙内，可以辅助多光子吸收，从而降低激光诱导损伤阈值（LIDT）。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.