体积应变对立方钛酸铅电子结构和光学性质的影响

人工晶体学报 ›› 2022, Vol. 51 ›› Issue (1): 85-91.

体积应变对立方钛酸铅电子结构和光学性质的影响

邓鹏星, 文志勤, 马博, 王鸣泽, 刘俊霄, 邹正光

桂林理工大学材料科学与工程学院,桂林 541004

收稿日期:2021-10-08 出版日期:2022-01-15 发布日期:2022-02-09
通讯作者: 文志勤,博士,讲师。E-mail:wenzhiqin@glut.edu.cn
作者简介:邓鹏星(1999—),男,广东省人。E-mail:1549678494@qq.com
基金资助:
广西自然科学基金(2019GXNSFBA245092,2019GXNSFGA245006);桂林理工大学科研启动金(GUTQDJJ2019116)

Effect of Volume Strain on Electronic Structure and Optical Properties of Cubic Lead Titanate

DENG Pengxing, WEN Zhiqin, MA Bo, WANG Mingze, LIU Junxiao, ZOU Zhengguang

School of Materials Science and Engineering, Guilin University of Technology, Guilin 541004, China

Received:2021-10-08 Online:2022-01-15 Published:2022-02-09

摘要/Abstract

摘要： 本文利用第一性原理方法计算并分析了体积应变(-11%~11%)对立方顺电相PbTiO₃的结构、稳定性、电子结构和光学性质的影响。研究发现体积应变后PbTiO₃形成焓增大,稳定性下降,其中压应变对其稳定性的影响比拉应变大。当受到拉伸应变时,立方PbTiO₃由直接带隙半导体变为间接带隙半导体,且带隙随应变增大呈先增大后降低的趋势。在发生压应变时,从复介电函数、复折射率及吸收系数的分析结果可知,在自然光照下PbTiO₃的光吸收能力仅在个别波段有所增大,但总体呈减弱趋势,当产生拉伸应变时,介电峰、吸收峰红移,表明PbTiO₃在可见光范围内光吸收能力增强,并且当应变增大到11%时,PbTiO₃的吸收能力远高于本征立方相。

关键词: 钛酸铅, 体积应变, 电子结构, 光学性质, 第一性原理, 能带结构

Abstract: Effect of volume strain (-11%~11%) on the structure, stability, electronic structure and optical properties of cubic paraelectric phase PbTiO₃ was calculated and analyzed via first-principles method. It is found that formation enthalpy increases and stability decreases for PbTiO₃ after volume strain. And the influence of compressive strain on the stability of PbTiO₃ is greater than that of tensile strain. When subjected to tensile strain, cubic PbTiO₃ changes from direct bandgap semiconductor to indirect bandgap semiconductor, and bandgap increase first and then decrease with the increase of strain. When compressive strain occurs, from the analysis of complex dielectric function, complex refractive index and absorption coefficient, the light absorption capacity of PbTiO₃ weakens under natural light, with fluctuations in individual wavelength. When tensile strain occurs, dielectric peak and absorption peak redshifts, and light absorption capacity of PbTiO₃ in visible light range is enhanced. Furthermore, when strain increases to 11%, the aforementioned absorption capacity outclasses than that in intrinsic cubic phase.

Key words: PbTiO₃, volume strain, electronic structure, optical property, first-principle, band structure

中图分类号:

O469

邓鹏星, 文志勤, 马博, 王鸣泽, 刘俊霄, 邹正光. 体积应变对立方钛酸铅电子结构和光学性质的影响[J]. 人工晶体学报, 2022, 51(1): 85-91.

DENG Pengxing, WEN Zhiqin, MA Bo, WANG Mingze, LIU Junxiao, ZOU Zhengguang. Effect of Volume Strain on Electronic Structure and Optical Properties of Cubic Lead Titanate[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 85-91.

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