| 二维单层BiOI纳米片的晶格热导率与声子输运机制 | |
| Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism | |
| 摘要: 针对二维单层BiOI纳米片的晶格热导率及其声子输运性质进行了深入探究。通过结合第一性原理计算和玻尔兹曼输运理论，系统地分析了单层BiOI纳米片在不同温度下的声子群速度、格林艾森参数、三声子散射率和散射相空间等关键物理量。计算结果显示，单层BiOI纳米片在室温下的本征晶格热导率约为4.71 W·m-1·K-1，当温度升高至800 K时，其热导率显著降低至1.74 W·m-1·K-1。面外声学支(ZA)、横向声学支(TA)和纵向声学支(LA)声子模式在所研究的温度范围内对晶格热导率的贡献几乎相等。低晶格热导率的物理根源归结于低声子群速度、强烈的声子-声子散射过程以及较低的德拜温度。此外，还探讨了单层BiOI纳米片的电子结构，确认了其具有半导体特性，并且间接带隙约为2.16 eV。 | |
| 关键词: 单层BiOI纳米片 晶格热导率 声子输运 第一性原理计算 | |
| 基金项目: 国家自然科学基金(No.30930852)和山西省基础研究计划(No.202203021212410)资助。 | |
| Abstract: This paper conducts an in-depth study of the lattice thermal conductivity and phonon transport properties of two-dimensional single-layer BiOI nanosheets. Combining first-principles calculations and Boltzmann transport theory, we systematically analyzed the phonon group velocity, Greeneisen parameter, three-phonon scattering rate, and scattering phase space of single-layer BiOI nanosheets at different temperatures and other key physical quantities. Calculation results show that the intrinsic lattice thermal conductivity of single-layer BiOI nanosheets at room temperature was approximately 4.71 W·m-1·K-1, significantly decreasing to 1.74 W·m-1·K-1, as the temperature increased to 800 K. The out-of-plane acoustic (ZA), transverse acoustic (TA), and longitudinal acoustic (LA) phonon modes contribute almost equally to the lattice thermal conductivity in the studied temperature range. The physical origin of low lattice thermal conductivity is attributed to low phonon group velocity, strong phonon-phonon scattering process, and low Debye temperature. In addition, we also explored the electronic structure and confirmed that the single-layer BiOI nanosheet has semiconductor properties and an indirect band gap of approximately 2.16 eV. | |
| Keywords: single-layer BiOI nanosheet lattice thermal conductivity phonon transport first-principles calculation | |
| 投稿时间：2024-07-24 修订日期：2025-03-09 | |
| 摘要点击次数: 438 | |
| 全文下载次数: 78 | |
| 谢欢欢,宋英楠,李磊.二维单层BiOI纳米片的晶格热导率与声子输运机制[J].无机化学学报,2025,41(4):702-708. | |
| 查看全文 查看/发表评论 下载PDF阅读器 | |
| Support information: | |
|
| |
|
| |
|
| |