Data for: Thermoelectric properties of Pnma and R3m GeS and GeSe

This repository provides additional data to accompany the paper: “Thermoelectric properties of Pnma and R3m GeS and GeSe” M. Zhang, J. M. Flitcroft, S. K. Guillemot and J. M. Skelton Journal of Materials Chemistry C 11 (42), 14833-14847 (2023), DOI: 10.1039/D3TC02938G This article investigates the electrical and thermal transport properties and thermoelectric figure of merit ZT of the Ge chalcogenides GeS and GeSe. This repository makes available a full set of data from these calculations, including: * Optimised structures; * Calculated phonon spectra and lattice thermal conductivities; * Calculated electrical transport properties; and * Predicted thermoelectric figures of merit ZT. For details of how this data was generated, users are referred to the published article and electronic supporting information. An overview of the contents of the repository and links to further information are available in the included README file.本数据集仓库为配套下述学术论文提供补充数据： “Thermoelectric properties of Pnma and R3m GeS and GeSe”（Pnma与R3m晶相硫化锗与硒化锗的热电性质） 作者：M. Zhang、J. M. Flitcroft、S. K. Guillemot 及 J. M. Skelton 发表于《Journal of Materials Chemistry C》2023年第11卷第42期，页码14833-14847，DOI：10.1039/D3TC02938G 本论文研究了硫系锗化合物硫化锗（GeS）与硒化锗（GeSe）的电学输运、热学输运性质及热电优值ZT。本仓库公开了该研究所有计算工作对应的完整数据集，具体包含： * 优化后的晶体结构； * 计算得到的声子谱与晶格热导率； * 计算得到的电学输运性质； * 预测得到的热电优值ZT。 如需了解该数据集的生成细节，请参阅已发表的学术论文及其电子补充材料。本仓库附带的README文件可提供仓库内容概览与更多信息的链接。