{"title":"具有电子和空穴传导性的硒化锡电子结构和热电特性的 ab initio 比较研究","authors":"","doi":"10.1016/j.physb.2024.416529","DOIUrl":null,"url":null,"abstract":"<div><div><em>Ab initio</em> calculations of the electronic structure and thermoelectric characteristics of low- and high-temperature phases of tin selenide, SnSe, with electronic and hole conductivity have been performed. It is shown that the calculations of thermoelectric properties on the basis of the Boltzmann-Onzager theory with consideration of carrier scattering on optical phonons lead to results in good agreement with experimental data. At temperatures below 600 K the modeling correctly reproduces the increased values of the figure-of-merit of electron-doped SnSe in comparison with almost stoichiometric or hole-doped selenide calculations. We explain anomalously high figure-of-merit values of the non-doped selenide at T > 600 K by the hole concentration increase due to oxidation of SnSe or the appearance of vacancies in the tin sublattice. For all the considered variants, i.e. for electron-doped low-temperature and high-temperature phases and low-temperature hole-doped phase, the modeling predicts the absence of figure-of-merit increase at exceeding some limiting concentration of current carriers.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparative ab initio study of the electronic structure and thermoelectric properties of tin selenide with electron and hole conductivity\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416529\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div><em>Ab initio</em> calculations of the electronic structure and thermoelectric characteristics of low- and high-temperature phases of tin selenide, SnSe, with electronic and hole conductivity have been performed. It is shown that the calculations of thermoelectric properties on the basis of the Boltzmann-Onzager theory with consideration of carrier scattering on optical phonons lead to results in good agreement with experimental data. At temperatures below 600 K the modeling correctly reproduces the increased values of the figure-of-merit of electron-doped SnSe in comparison with almost stoichiometric or hole-doped selenide calculations. We explain anomalously high figure-of-merit values of the non-doped selenide at T > 600 K by the hole concentration increase due to oxidation of SnSe or the appearance of vacancies in the tin sublattice. For all the considered variants, i.e. for electron-doped low-temperature and high-temperature phases and low-temperature hole-doped phase, the modeling predicts the absence of figure-of-merit increase at exceeding some limiting concentration of current carriers.</div></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624008706\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624008706","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
对具有电子和空穴导电性的硒化锡(SnSe)低温和高温相的电子结构和热电特性进行了 Ab initio 计算。结果表明,在波尔兹曼-昂扎格理论的基础上,考虑到载流子对光学声子的散射,热电性能的计算结果与实验数据十分吻合。在低于 600 K 的温度下,建模正确地再现了电子掺杂的硒化锡与几乎原子序数或空穴掺杂的硒化物计算结果相比所增加的功率因数值。我们可以用 SnSe 氧化或锡亚晶格中出现空位导致空穴浓度增加来解释非掺杂硒化物在开氏 600 度时出现的异常高功率值。对于所考虑的所有变体,即电子掺杂的低温相、高温相和低温空穴掺杂相,建模预测在电流载流子浓度超过某个极限时不会出现功值增加。
Comparative ab initio study of the electronic structure and thermoelectric properties of tin selenide with electron and hole conductivity
Ab initio calculations of the electronic structure and thermoelectric characteristics of low- and high-temperature phases of tin selenide, SnSe, with electronic and hole conductivity have been performed. It is shown that the calculations of thermoelectric properties on the basis of the Boltzmann-Onzager theory with consideration of carrier scattering on optical phonons lead to results in good agreement with experimental data. At temperatures below 600 K the modeling correctly reproduces the increased values of the figure-of-merit of electron-doped SnSe in comparison with almost stoichiometric or hole-doped selenide calculations. We explain anomalously high figure-of-merit values of the non-doped selenide at T > 600 K by the hole concentration increase due to oxidation of SnSe or the appearance of vacancies in the tin sublattice. For all the considered variants, i.e. for electron-doped low-temperature and high-temperature phases and low-temperature hole-doped phase, the modeling predicts the absence of figure-of-merit increase at exceeding some limiting concentration of current carriers.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces