| AlX和InX(X=N、P、As、Sb)的结构与性质构效关系的第一性原理研究 | |
| First-principles study on the structure-property relationship of AlX and InX (X=N, P, As, Sb) | |
| 摘要: 探讨了铝基半导体(AlX，X=N、P、As、Sb)和铟基半导体(InX，X=N、P、As、Sb)作为光学器件潜在材料的电子结构和光学性质及其理论机制。通过计算能带结构可知，除InSb之外，其余化合物均为直接带隙半导体，其中AlN的带隙为3.245 eV。8种化合物的价带顶主要源自Al/In和X的p轨道，而导带底则受所有轨道的影响，主要以p轨道为主。静态介电常数随着晶胞体积的扩大而增加。与具有较大X原子的AlX和InX相比，AlN和InN在近紫外区域展现出更宽的吸收光谱和更高的光电导率。在力学性质方面，AlN和InN表现出比其他化合物更大的剪切模量和体积模量。此外，在这8种晶体类型中，更高的模量对应着更低的光损失函数值，这意味着AlN和InN在光电材料应用中有着更优秀的传输效率和更宽的光谱范围。 | |
| 关键词: 铝基半导体 铟基半导体 第一性原理 电子结构 光学性质 | |
| 基金项目: 新疆维吾尔自治区重点实验室开放课题(No.2023D04074)、伊犁师范大学校级科研项目(No.22XKZZ21)、伊犁师范学院学生创新训练项目(No.s202210764014，s202210762016)和新疆天山英才计划基金(2021-2023)资助。 | |
| Abstract: This paper delves into the theoretical mechanisms of the electronic structure and optical properties of aluminum-based semiconductors (AlX, X=N, P, As, Sb) and indium-based semiconductors (InX, X=N, P, As, Sb) as potential materials for optical devices. Band structure calculations reveal that, except for InSb, all other compounds are direct bandgap semiconductors, with AlN exhibiting a bandgap of 3.245 eV. The valence band maximum of these eight compounds primarily stems from the p-orbitals of Al/In and X. In contrast, the conduction band minimum is influenced by all orbitals, with a predominant contribution from the p-orbitals. The static dielectric constant increased with the expansion of the unit cell volume. Compared to AlX and InX with larger X atoms, AlN and InN showed broader absorption spectra in the near-ultraviolet region and higher photoelectric conductance. Regarding mechanical properties, AlN and InN displayed greater shear and bulk modulus than the other compounds. Moreover, among these eight crystal types, a higher modulus was associated with a lower light loss function value, indicating that AlN and InN have superior transmission efficiency and a wider spectral range in optoelectronic material applications. | |
| Keywords: aluminium-based semiconductor indium-based semiconductor first principle electronic structure optical property | |
| 投稿时间：2024-09-03 修订日期：2025-03-25 | |
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