Prediction of high thermoelectric performance in the low-dimensional metal halide Cs3Cu2I5

• Published in: npj computational materials Vol. 7; no. 1; pp. 1 - 6
• Main Authors: Jung, Young-Kwang, Han, In Taek, Kim, Yong Churl, Walsh, Aron
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 14.04.2021; Nature Publishing Group; Nature Portfolio
• Subjects: 639/301/299/2736; 639/638/298/917; Anharmonicity; Cations; Characterization and Evaluation of Materials; Chemical sensors; Chemistry and Materials Science; Computational Intelligence; Conduction; Conduction bands; Conduction heating; Crystal structure; Electron mobility; First principles; Halides; Materials Science; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Metal halides; Phonons; Photovoltaic cells; Solar cells; Theoretical; Thermal conductivity; Thermoelectricity; Transport theory; Vibrations

Metal halides have emerged as a new generation of semiconductors with applications ranging from solar cells to chemical sensors. We assess the thermoelectric potential of Cs 3 Cu 2 I 5 , which has a crystal structure formed of zero-dimensional [Cu 2 I 5 ] 3− anionic clusters that are separated by Cs...