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The self-trapped holes in AlP:KH2PO4 crystals: A DFT plus U description
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PRE
AI
王
T
W
F
李
L
DOI：10.1016/j.chemphys.2025.112942.png)
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Abstract
En 中文
The self-trapped hole (STH) caused by the defect Al substituting for P (AlP) 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).
Keywords:
KDP crystal
First principles
Self-trapped holes
Absorption spectrum
Electronic structures
Journal
IF:
3.1
Papers:
7.2W
Citations:
23.2W
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