Multi elements approach tuning defect, phase structure, and thermoelectric properties of M3Q2-formula thermoelectric materials

Thermoelectric (TE) materials with the formula of M₃Q₂ exhibit excellent performance near moderate temperatures, showing promise for applications in self-powered wearable smart devices or Internet of Things sensors. In recent years, enormous efforts have been made to tune TE properties through electronic engineering and phonon engineering projects. Most of these works have relied on one or two doping elements to generate defects or nano-inclusions. In this dissertation, the effects of doping multiple elements on M₃Q₂-formula TE materials are studied.

First, the enhanced TE performance levels of Mg₃Sb₂-based materials after doping multiple elements are investigated, including multiple transition metals (TM = CrMnFeCoCu) codoped at the interstitial site and Mg₃Sb_1.5Bi_0.5 polycrystalline bulk materials codoped with Ti and Te. The multiple interstitial dopants significantly suppress the formation of Mg vacancies, leading to a high power factor of 2799 μW m^-1 K^-2 and a high ZT value of 0.76 at room temperature. Moreover, the Young’s modulus, hardness, and compressive strength values of the TM_0.01Mg₃Sb_1.5Bi_0.5 sample are significantly better than those of the TM-free Mg₃Sb_1.5Bi_0.5 sample. The Ti dopant at the Mg sublattice site promotes the growth of grain size, favoring high carrier mobility. In addition, the impurity level in the band gap induced by the Ti dopant optimizes the carrier concentration near room temperature, leading to a high power factor of 3000 μW m^-1 K^-2 and a promising ZT value of 0.82 at room temperature. Furthermore, a doping diagram is constructed based on the defect formation energies and physical elemental properties (electronegativity and atomic radius values) to explore the preferred doping sites of Mg₃Sb₂ materials to select proper multiple dopants.

Second, a p-type Bi₂Se₃-based material is obtained by alloying multiple elements at the cationic site of a Bi₂Se₃ matrix. The intrinsic Se vacancy is significantly suppressed with the increased configuration entropy, and a single phase is obtained in the as-designed composition of Bi_0.8Sb_0.8In_0.4Se₃. In addition, a Bi₂Se₃-Sb₂Se₃-In₂Se₃ diagram is depicted to tune the chemical components within a narrow range to further improve the TE performance of high-entropy selenides. Furthermore, multiple elements are found to broaden the solution limit of magnetic elements in Bi₂Se₃-based materials, and the exploration of magneto-thermoelectric effects is promoted due to the active research on fabricating a single-phase magnetic matrix.

Finally, to discover new potential TE material family, multiple elements from different groups are randomly distributed in formulas for ¹M:²M:¹X:²X:³X and A:¹B:²B:¹X:²X to generate a material family of 720 Bi₂Te₃-type compounds and 360 Mg₃Sb₂-type compounds. Compounds with known crystal structures from the database are treated as a training set. A random forest method and Bayesian optimization are applied to train the model. Finally, a high prediction accuracy is achieved in the machine learning for predicting the compounds with structural similarities to Bi₂Te₃ and Mg₃Sb₂. Furthermore, an empirical rule based on the electronegativity differences of cationic and anionic elements is discussed.

In this work, it was verified that the multiple elements approach is a fruitful and effective strategy for improving the performance of TE materials.

M₃Q₂型热电材料在近室温附近表现出优异的性能，有望应用于自供电可穿戴智能设备或物联网传感器。近年来，科学家通过声子工程和声子工程来调控热电性能做出了巨大的努力。其中大部分工作依赖于一种或两种掺杂元素来产生点缺陷和纳米夹杂物，进而调控材料的热电性能。本文主要研究多元掺杂对M₃Q₂型热电材料的影响。

首先，本文研究了多种元素掺杂来调控Mg₃Sb₂基材料的热电性能，包括在间隙位置掺杂多种过渡族金属（Cr, Mn, Fe, Co, Cu）及在Mg位和Sb位共掺杂Ti和Te。结果表明，多种间隙元素掺杂可以显著抑制Mg空位的形成，在室温下获得2799 μW m^-1 K^-2的功率因子和0.76的热电优值。此外，材料的杨氏模量，硬度和抗压强度明显由于不含多元过渡族金属掺杂的样品。在Mg亚晶格位置进行Ti掺杂可以促进晶粒尺寸的长大，有利于获得高的载流子迁移率。同时Ti掺杂优化近室温附近的载流子浓度，进一步提升材料的电学性能，从而在室温获得3000 μW m^-1 K^-2的功率因子和0.76的热电优值。最后，基于缺陷形成能和元素的基本物理化学性质（电负性和原子半径）构建了一个掺杂相图，为后续探索合适的Mg₃Sb₂材料的掺杂元素提供了指导。

其次，通过在Bi₂Se₃基体的阳离子位点固溶多种元素实现了p型Bi₂Se₃的多晶热电材料。随着体系的构型熵的增加，Se空位得到明显的抑制，最终在Bi_0.8Sb_0.8In_0.4Se₃的成分是获得一个单行。此外，通过描绘Bi₂Se₃-Sb₂Se₃-In₂Se₃相图，在窄范围内调价化学成分，进一步提高了高熵硒化物的p型热电性能。最后，我们揭示了多种元素可以拓宽磁性元素在Bi₂Se₃基材料的固溶极限，为后续制备单相磁性热电基体提供了指导和帮助。

最后，为了发现新的潜在热电材料，将来自不同主族的多种元素以¹M:²M:¹X:²X:³X和A:¹B:²B:¹X:²X的化学式来产生720个Bi₂Te₃型化合物和360个Mg₃Sb₂型化合物的材料家族。通过晶体库来确定已知材料的结构并作为训练集。采用随机森林方法和贝叶斯优化方法对模型进行训练。最后，通过机器学习来预测判断与Bi₂Te₃型和Mg₃Sb₂型结构相似的化合物，并获得了94%的预测值。最后，基于元素电负性差异帅选出一批具有潜力的化合物。

本文揭示了多元掺杂策略是提高热电材料性能的一种富有成效的策略。

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