探索三元素的多功能特性,用于先进的能源应用
Muhammad Salman Khan1, Mohannad Al-Hmoud2, Sarah Nabirye3
1UniSZA Science and Medicine Foundation Centre, Universiti Sultan Zainal Abidin, Gong Badak Campus, Kuala Nerus, 21300, Terengganu, Malaysia.
Scientific reports
|November 25, 2025
概括
本研究研究了Mg2TeS和Mg2TeSe,揭示了它们作为直接带隙半导体的潜力. Mg2TeSe具有卓越的稳定性和有前途的热电特性,这表明它在能源应用中的实用性.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 材料科学是一种材料科学.
- 计算材料科学 计算材料科学
背景情况:
- 硫化和化是具有在电子和热电学方面的潜在应用的化合物.
- 了解它们的基本特性对于材料设计和优化至关重要.
研究的目的:
- 对Mg2TeS和Mg2TeSe进行全面的第一原则调查.
- 分析它们的结构,电子,光学和运输特性.
- 评估它们对于热电应用的适用性.
主要方法:
- 使用密度函数理论 (DFT) 的第一原则计算.
- 结构优化和表征.结构优化和表征.
- 电子带结构和状态密度 (DOS) 分析.
- 光学性能计算 (介电函数,折射率,吸收).
- 运输属性模拟 (西贝克系数,电导率,热导率).
主要成果:
- 无论是Mg2TeS还是Mg2TeSe都以三角形R3m结构结晶.
- 它们是使用SOC+TB-mBJ的直带间隙半导体,带间隙为~2.64 eV (Mg2TeS) 和~2.71 eV (Mg2TeSe).
- Mg2TeSe在热力学上更稳定,并表现出更大的平衡体积.
- 光学属性显示显著的带间过渡和等离子体行为.
- 运输计算表明Mg2TeSe的功率系数较大,ZT值在1200K时达到~0.32 (Mg2TeS) 和~0.24 (Mg2TeSe).
结论:
- Mg2TeS和Mg2TeSe是能量有利的直接带隙半导体.
- 与Mg2TeS相比,Mg2TeSe表现出增强的稳定性和优越的热电性能.
- 这些发现凸显了Mg2TeSe在热电器件应用中的潜力.
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