Ni,Cu,Zn掺杂四方相PbTiO3力学性能、电子结构与光学性质的第一性原理研究

摘要/Abstract

摘要： 采用第一性原理研究了四方相钙钛矿PbTiO₃以及Ni、Cu、Zn掺杂PbTiO₃的力学性能、电子结构和光学性质。力学性能计算结果表明,Ni掺杂PbTiO₃的体积模量、剪切模量及弹性模量在三种掺杂体系中最大。Ni掺杂体系德拜温度最高。G/B为材料的脆、韧性判据,Zn掺杂PbTiO₃的G/B值最大,说明化学键定向性最高。Ni、Zn掺杂体系的G/B范围为0.56＜G/B＜1.75,均为脆性材料,而本征PbTiO₃和Cu掺杂体系G/B值小于0.56,均为韧性材料。通过电子结构分析,发现掺杂体系相比于本征体系带隙变窄,跃迁能量减小。Ni掺入使得PbTiO₃费米能级处出现杂质能级,而Cu、Zn掺杂PbTiO₃价带顶上移,费米能级进入价带,使得Cu、Zn掺杂PbTiO₃呈现p型导电特性。从复介电函数、光学反射谱和吸收谱分析中发现,掺杂体系的静介电常数相较于本征体系有所提升。Ni、Cu、Zn的掺杂使得PbTiO₃吸收范围扩展到红外波段,且增强了可见光波段的吸收强度,Cu掺杂PbTiO₃材料的光催化特性在本征PbTiO₃和三种单掺PbTiO₃材料中是最好的。

关键词: 第一性原理, PbTiO₃, 掺杂, 力学性能, 电子结构, 光学特性

Abstract: The mechanical property, electronic structure, and optical properties of tetragonal perovskite PbTiO₃ and Ni, Cu, Zn-doped PbTiO₃ were studied by first principles. The mechanical property calculations show that Ni-doped PbTiO₃ exhibits the highest values for volume modulus, shear modulus, and elastic modulus among the three doping systems. Notably, the Ni-doped system also has the highest Debye temperature. The G/B ratio represents the material's brittleness and toughness, which is highest for Zn-doped PbTiO₃, indicating the highest degree of chemical bond orientation. The G/B range for Ni and Zn-doped systems is 0.56<G/B<1.75, indicating brittle materials, while the intrinsic PbTiO₃ and Cu-doped systems have G/B values less than 0.56, indicating ductile materials. The electronic structure reveals that the doped systems have narrower band gaps and reduced transition energies compared to the intrinsic system. The introduction of Ni introduces impurity levels at the Fermi energy level in PbTiO₃, while Cu and Zn doping shifts the valence band maximum upwards, causing the Fermi level to enter the valence band and resulting in p-type conductivity for Cu and Zn-doped PbTiO₃. The doping of Ni, Cu and Zn expands the absorption range of PbTiO₃ to the infrared region and enhances the absorption intensity in the visible light range. Among the intrinsic PbTiO₃ and three single-doped PbTiO₃ materials, Cu-doped PbTiO₃ exhibits the best photocatalytic properties.

Key words: first principle, PbTiO₃, doping, mechanical property, electronic structure, optical property

中图分类号:

O561

王云杰, 张志远, 文杜林, 吴侦成, 苏欣. Ni,Cu,Zn掺杂四方相PbTiO₃力学性能、电子结构与光学性质的第一性原理研究[J]. 人工晶体学报, 2024, 53(2): 258-266.

WANG Yunjie, ZHANG Zhiyuan, WEN Dulin, WU Zhencheng, SU Xin. First Principles Study on Mechanical Properties, Electronic Structure and Optical Properties of Ni, Cu, Zn Doped Tetragonal PbTiO₃[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(2): 258-266.

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Ni,Cu,Zn掺杂四方相PbTiO₃力学性能、电子结构与光学性质的第一性原理研究

First Principles Study on Mechanical Properties, Electronic Structure and Optical Properties of Ni, Cu, Zn Doped Tetragonal PbTiO₃

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