新型二维材料APO(A=Hf,Zr)光电性能的第一性原理研究
First-Principles Study on the Photoelectric Properties of Novel Two-Dimensional Materials APO(A=Hf,Zr)
李凯 1张敏 1翟翔宇 1贺勇 2史俊杰2
作者信息
- 1. 内蒙古师范大学物理与电子信息学院,呼和浩特 010022
- 2. 北京大学物理学院,北京 100871
- 折叠
摘要
基于密度泛函理论方法,系统研究了二维(2D)APO(A=Hf,Zr)材料的结构稳定性、电子结构和光学性质.形成能、分子动力学模拟、声子色散关系和玻恩-黄力学稳定性判据均表明二维APO具有良好的结构、热力学和动力学稳定性.考虑自旋轨道耦合(SOC)效应,采用HSE06杂化泛函修正带隙的电子结构计算表明,二维APO材料为直接带隙半导体.二维HfPO沿X→Γ方向有最小的电子有效质量(0.25 mo),二维ZrPO沿X→S方向具有最大的空穴迁移率(299.17 cm2·V-1·s-1).二维APO在可见光范围内具有非常优异的光吸收性能,其光吸收系数高达105 cm-1,并且不存在偶极禁阻跃迁.研究表明,二维ZrPO具有出色的光学性质,其载流子迁移率和光吸收系数均较高,是潜在的光探测器和光电存储器的材料,研究结果也可为二维APO材料的性质研究提供理论指导.
Abstract
Based on density functional theory(DFT)methods,we have systematically investiga-ted the structural stability,electronic structure,and optical properties of two-dimensional APO.For-mation energies,molecular dynamics simulations,phonon dispersion relations and Born-Huang mechanical stability criterion all indicate that the 2D APO has good structural,thermodynamic and kinetic stability.Considering the spin-orbit coupling(SOC)effect,electronic structure calculations by modified bandgaps using the HSE06 hybridized generalized function show that the 2D APO ma-terials are direct bandgap semiconductors.The 2D HfPO has the smallest effective mass of electrons along X→Γ direction(0.25 m0),and the hole along X→Γ direction of 2D ZrPO has the largest carri-er mobility(299.17 cm2·V-1·s-1).2D APO has very excellent light absorption properties in the visible range,with a light absorption coefficient of up to 105 cm-1,and the dipole forbidden transi-tion doesn't exist in them.It is shown that 2D ZrPO has excellent optical properties with high carrier mobility and light absorption coefficients,making it a potential material for photodetectors and optoelectronic storage.The research results can also provide theoretical guidance for the study of the properties of 2D APO materials.
关键词
二维APO/电子结构/光学性质/第一性原理计算Key words
two-dimensional APO/electronic structure/optical property/first-principles calculation引用本文复制引用
基金项目
内蒙古自治区自然科学基金(2020MS01009)
内蒙古师范大学基本科研业务费专项(2023JBZD006)
出版年
2024
NETL
NSTL
万方数据