多功能性质的理论研究：ZrAlB、NbAlB和MoAlB的电子、光学和晶格导热特性

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-07-14 DOI:10.1016/j.rinp.2025.108359

Shengzhao Wang , Lanli Chen , Bin Liu

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引用次数: 0

摘要

本文采用第一性原理计算方法研究了ZrAlB、NbAlB和MoAlB的光电性质和热导率。研究结果表明，ZrAlB、NbAlB和MoAlB在一定范围内具有较高的吸收系数。在光子能量为0.01 eV时，ZrAlB、NbAlB和MoAlB的静态介电常数ε2分别为109.43、105.57和107.89。此外，ZrAlB、NbAlB和MoAlB的反射率非常高，在某些频段超过35%。ZrAlB、NbAlB和MoAlB的热导率分别为3.2 W/（m·K）、6.6 W/（m·K）和41.0 W/(m·K)，与颗粒 neisen参数的变化趋势一致。本文通过理论计算全面分析了这三种材料的结构、电子性质、光学性质和导热性，为其在光电子学、光热技术等领域的应用提供了有价值的理论基础。

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Theoretical investigation of multifunctional properties: Electronic, optical, and lattice thermal conductivity characteristics of ZrAlB, NbAlB, and MoAlB

In this paper, we investigate the photoelectric properties and thermal conductivity of ZrAlB, NbAlB, and MoAlB using first-principles calculations. Our findings indicate that ZrAlB, NbAlB, and MoAlB exhibit metallic behavior and possess a high absorption coefficient within a specific range. At 0.01 eV photon energy, the static dielectric constants ε₂ for ZrAlB, NbAlB, and MoAlB are measured at 109.43, 105.57, and 107.89, respectively. Additionally, the reflectivity of ZrAlB, NbAlB, and MoAlB is notably high, exceeding 35 % in certain frequency bands. The thermal conductivities of ZrAlB, NbAlB, and MoAlB are 3.2 W/(m·K), 6.6 W/(m·K), and 41.0 W/(m·K), respectively, which align with the trends observed in their Grüneisen parameters. This paper provides a comprehensive analysis of the structure, electronic properties, optical properties, and thermal conductivity of these three materials through theoretical calculations, offering a valuable theoretical foundation for their applications in optoelectronics, photothermal technologies, and other fields.

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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