摘要
研究采用第一性原理方法计算了正交Pr_(2)TeSiO_(4)的晶体结构、电子、光学特性和力学性质。利用HSE杂化泛函精准预测了Pr_(2)TeSiO_(4)的带隙为2.78 eV,是一种直接带隙材料,其具备在光催化领域应用的潜力。计算的光学性质表明Pr_(2)TeSiO_(4)在可见光区域表现出高折射率和强的光吸收能力,以及其沿不同晶向的各向异性光学性能。此外,计算的弹性常数表明Pr_(2)TeSiO_(4)在力学性能方面有很强的稳定性,并进一步验证了Pr_(2)TeSiO_(4)在不同方向上显现出的各向异性。研究为该材料的进一步开发和应用提供了重要的理论依据和科学指导。
The crystal structure,electronic properties,optical properties,and mechanical characteristics of orthorhombic Pr_(2)TeSiO_(4) were studied by first-principles calculations.By employing the HSE hybrid functional,the bandgap of Pr_(2)TeSiO_(4) was accurately determined to be 2.78 eV,which categorizing it as a direct bandgap semiconductor with promising photocatalytic applications.The optical analysis showed that Pr_(2)TeSiO_(4) possesses a high refractive index and robust light absorption in the visible spectrum,displaying anisotropic optical behavior across different crystallographic axes.Additionally,the computed elastic constants suggest a high mechanical stability of Pr_(2)TeSiO_(4),further confirming its directional anisotropy.This research lays a vital theoretical groundwork and offers scientific insights for advancing the development and utilization of this material.
作者
张国浩
胡朝浩
王殿辉
钟燕
ZHANG Guohao;HU Chaohao;WANG Dianhui;ZHONG Yan(School of Materials Science&Engineering,Guili University of Electronic Technology,Guilin 541004,China)
出处
《功能材料》
北大核心
2025年第10期10100-10105,共6页
Journal of Functional Materials
基金
国家自然科学基金项目(52061006)。
