Study of Migration Behavior and Optical Properties of Self‐Trapped Hole by Hydrogen Vacancy in KH2PO4 Crystal

IF 2.5 4区物理与天体物理 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Physica Status Solidi-Rapid Research Letters Pub Date : 2024-08-05 DOI:10.1002/pssr.202400184

Jinsong Jiang, Wei Hong, Tingyu Liu, Wenqi Song, Liying Yang

引用次数: 0

Abstract

The behavior of self‐trapped holes (STH) adjacent to a H vacancy in K (KDP) crystals is investigated using the DFT + U and hybrid density functional calculations. The calculated results reveal that STH is located on one O atom near and introduces new defect energy levels in the bandgap. The hole tends to be self‐trapped and is more stable at room temperature along with partial lattice distortions. The STH in KDP crystals has a large migration barrier energy, implying a small mobility rate. The optical properties associated with STH are calculated and the emission peak is predicted to be 2.55 eV (487 nm) and the absorption peak to be 4.58 eV (271 nm), which is in good agreement with the experimental results.

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KH2PO4 晶体中氢空位自捕空穴的迁移行为和光学特性研究

利用 DFT + U 和混合密度泛函计算研究了 K (KDP) 晶体中 H 空位附近的自捕空穴 (STH) 的行为。计算结果显示，STH 位于一个 O 原子附近，并在带隙中引入了新的缺陷能级。空穴倾向于自俘获，并且在室温下更加稳定，同时存在部分晶格畸变。KDP 晶体中的 STH 具有较大的迁移势垒能，这意味着迁移率较小。通过计算与 STH 相关的光学特性，预测其发射峰值为 2.55 eV（487 nm），吸收峰值为 4.58 eV（271 nm），这与实验结果非常吻合。

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

Physica Status Solidi-Rapid Research Letters 物理-材料科学：综合

CiteScore

5.20

自引率

3.60%

发文量

208

审稿时长

1.4 months

期刊介绍： Physica status solidi (RRL) - Rapid Research Letters was designed to offer extremely fast publication times and is currently one of the fastest double peer-reviewed publication media in solid state and materials physics. Average times are 11 days from submission to first editorial decision, and 12 days from acceptance to online publication. It communicates important findings with a high degree of novelty and need for express publication, as well as other results of immediate interest to the solid-state physics and materials science community. Published Letters require approval by at least two independent reviewers. The journal covers topics such as preparation, structure and simulation of advanced materials, theoretical and experimental investigations of the atomistic and electronic structure, optical, magnetic, superconducting, ferroelectric and other properties of solids, nanostructures and low-dimensional systems as well as device applications. Rapid Research Letters particularly invites papers from interdisciplinary and emerging new areas of research.