通过DFT和ML方法在2D电金属一氧化物中进行阴离子替代,动态稳定性,热稳定性,电子和热电性能
S Chellaiya1, Thomas Rueshwin1, R D Eithiraj2
1Department of Physics, School of Advanced Sciences, Vellore Institute of Technology (VIT), Chennai, Tamil Nadu, 600127, India.
Scientific reports
|July 28, 2025
概括
在1T-KXO单层中的阴离子替代产生了间接带隙半导体,在UV光伏中具有潜力. 1T-KNaO在废热回收方面显示出有前途的热电特性.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 计算化学计算化学
背景情况:
- 单层材料由于其降低的维度而具有独特的特性.
- 通过元素替代调整材料特性是材料设计中的一个关键策略.
- 了解新型二维材料的稳定性和电子/热性能对于它们的应用至关重要.
研究的目的:
- 调查替代 (Na,K,Rb) 对1T-K2O单层的物理,电子,光学和热电性能的影响.
- 使用理论方法评估由此产生的1T-KXO (X = Na,K,Rb) 单层的稳定性.
- 探索这些材料在光伏和热电设备中的潜在应用.
主要方法:
- 使用WIEN2k软件进行密度函数理论 (DFT) 计算.
- 声波分散分析和Ab-initio分子动力学 (AIMD) 用于稳定性评估.
- 电子结构的通用梯度近似 (GGA) 和混合函数.
- 机器学习 (ML) 模型 (随机森林,线性回归) 用于带间隙和 ZT 预测.
主要成果:
- 1T-KXO单层被确定为带间隙间接半导体,带间隙可调 (0.84-1.94 eV).
- 光学分析显示强烈的紫外线吸收,表明光伏潜力.
- 室温ZT值在0.58到0.86之间,其中1T-KNaO在400K时ZT值为0.93.
- 虽然1T-K2O,1T-KNaO和1T-KRbO表现出不同程度的稳定性,但这项研究重点关注它们的电子和热电特性.
结论:
- 电离子替代有效地改变了1T-KXO单层的电子和热电特性.
- 这些材料对UV光伏应用和热电能收获充满希望.
- 该研究为设计具有定制功能的新二维材料提供了理论基础.
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