A first-principles study of the electronic structure and point defects in higher manganese silicide Mn4Si7,Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

A first-principles study of the electronic structure and point defects in higher manganese silicide Mn4Si7
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-08-27 , DOI: 10.1039/d4cp02288b
Jun Chai ₁ , Guangshu Li ₂ , Mingping He ₁ , Hangjia Shen ₁

Affiliation

Point defects play a crucial role in determining the physical properties of solid-state semiconductor materials. However, theoretical investigations dedicated to point defects in higher manganese silicides (HMSs), promising thermoelectric materials composed of earth-abundant and eco-friendly elements, are surprisingly absent in the literature. Here, using first-principles calculations we systematically investigate the intrinsic and extrinsic point defects in a HMS, Mn₄Si₇. Our results indicate that the formation energies of intrinsic defects in Mn₄Si₇ are sufficiently high to preclude their significant concentration under thermal equilibrium growth conditions, and the experimentally observed p-type conductivity of the pure HMS could be a result of self-doping. Additionally, we calculated the defect formation energies of 14 candidate dopants by fully considering the secondary phases, which are in good agreement with experimental findings. Our results provide valuable guidance for optimizing the doping strategy of HMSs for device applications.

中文翻译：

高锰硅化物Mn4Si7电子结构和点缺陷的第一性原理研究

点缺陷在决定固态半导体材料的物理性能方面起着至关重要的作用。然而，令人惊讶的是，文献中却缺乏专门针对高硅化锰（HMS）点缺陷的理论研究，HMS是由地球丰富且环保的元素组成的有前途的热电材料。在这里，我们使用第一性原理计算系统地研究了 HMS Mn ₄ Si ₇中的内在和外在点缺陷。我们的结果表明，Mn ₄ Si ₇中本征缺陷的形成能足够高，足以排除它们在热平衡生长条件下的显着浓度，并且实验观察到的纯HMS的p型导电性可能是自掺杂的结果。此外，我们还充分考虑了第二相，计算了14种候选掺杂剂的缺陷形成能，这与实验结果非常吻合。我们的结果为优化器件应用的 HMS 掺杂策略提供了宝贵的指导。

更新日期：2024-08-27

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南