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Tuning electronic structure and luminescence of self-activated Ca3WO5Cl2 phosphors by hydrostatic pressure

QUANWANG NIU1,2, YUNPENG ZHANG1, XIANGFU WANG1,2,* , XIAOHONG YAN1,2

Affiliation

  1. College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing, 210023, China
  2. The Key Laboratory of Radio and Micro-Nano Electronics of Jiangsu Province, Nanjing, 210023, China

Abstract

This paper mainly focuses on the electronic structure and optical properties of self-activated Ca3WO5Cl2 phosphors under pressure using the first-principles based on density functional theory. The calculated results indicated that the band gap of Ca3WO5Cl2 drops from 3.409 eV to 2.715 eV with the increase of pressure from 0 GPa to 100 GPa. Furthermore, it was found that the absorption coefficients of Ca3WO5Cl2 in the ultraviolet region were gradually greater with the increase of pressure according to the comprehensive observation of their optical properties in the energy range of 0 eV-60 eV.

Keywords

Density functional theory, Self-activated phosphor, High pressure, Electronic structure, Optical properties.

Citation

QUANWANG NIU, YUNPENG ZHANG, XIANGFU WANG, XIAOHONG YAN, Tuning electronic structure and luminescence of self-activated Ca3WO5Cl2 phosphors by hydrostatic pressure, Optoelectronics and Advanced Materials - Rapid Communications, 17, 11-12, November-December 2023, pp.519-526 (2023).

Submitted at: July 24, 2023

Accepted at: Dec. 4, 2023