Author(s): Yang, KK (Yang, Kaike); Xiao, J (Xiao, Jin); Ren, ZH (Ren, Zhihui); Wei, ZM (Wei, Zhongming); Luo, JW (Luo, Jun-Wei); Wei, SH (Wei, Su-Huai); Deng, HX (Deng, Hui-Xiong)

Source: JOURNAL OF PHYSICAL CHEMISTRY LETTERS Volume: 12 Issue: 32 Pages: 7832-7839 DOI: 10.1021/acs.jpclett.1c01783 Published: AUG 19 2021

Abstract: Thermoelectric materials which enable heat-to-electricity conversion are fundamentally important for heat management in semiconductor devices. Achieving high thermoelectric performance requires blocking the thermal transport and maintaining the high electronic transport, but it is a challenge to satisfy both criteria simultaneously. We propose that tuning the interlayer distance can effectively modulate the electrical and thermal conductivities. We find group IV-VI and V semiconductors with a moderate interlayer distance can exhibit high thermoelectric performance. Taking SnSe as an example, we reveal that in the out-of-plane direction the delocalized p(z) orbitals combined with the relatively small interlayer distance lead to overlapping of the antibonding state wave functions, which is beneficial for high electronic transport. However, because of the breakdown of the chemical bond, the out-of-plane thermal conductivity is small. This study provides a strategy to enhance electrical conductivity without increasing thermal conductivity and thus sheds light on the design of thermoelectric devices.

Accession Number: WOS:000687716600024

PubMed ID: 34379422

Author Identifiers:

Author        Web of Science ResearcherID        ORCID Number

Luo, Jun-Wei                  0000-0002-1147-8267

Yang, Kaike                  0000-0001-7482-4019

wei, zhong ming                  0000-0002-6237-0993

ISSN: 1948-7185

Full Text: https://pubs.acs.org/doi/10.1021/acs.jpclett.1c01783