Thermoelectric properties of two‐dimensional ternary transition metal nitrides HfNF

• Published in: International journal of quantum chemistry 2024-02, Vol.124 (3), p.n/a
• Main Authors: Zhang, Zi‐Meng, Chang, Wen‐Li, Sun, Zi‐Qi, He, Xin‐Huan, Zhang, Ji‐Long, Wei, Xiao‐Ping, Tao, Xiaoma
• Format: Article
• Language: English
• Subjects: Boltzmann transport theory; Bulk modulus; Electron transfer; Electronic properties; first‐principles calculations; Layered materials; Mathematical analysis; Metal nitrides; monolayer HfNF; Thermal conductivity; Thermal expansion; Thermodynamic properties; Thermoelectric materials; thermoelectric transport properties; Transition metals; Transport theory
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27350

The exceptional electron transfer properties and low thermal conductivity of two‐dimensional layered materials render them a promising choice for thermoelectric applications. In this study, we explore the stability, electronic properties, and thermoelectric characteristics of materials composed of two‐dimensionally layered transition metal nitride HfNF. Our research findings show that the structure of HfNF is stable and exhibits the properties of a direct bandgap semiconductor. Furthermore, we employ the Boltzmann transport theory and Slack model to investigate the thermoelectric properties of HfNF within the temperature range of 300 to 900 K. The HfNF materials exhibit relatively large thermoelectric dominance values (ZT$$ ZT $$ values), with the p$$ p $$‐type HfNF demonstrating a maximum ZT$$ ZT $$ value of 1.46. Furthermore, utilizing the quasi‐harmonic Debye model, thermodynamic properties such as heat capacity, coefficient of thermal expansion, and bulk modulus within the 6 GPa and 600 K range are estimated. Based on these calculations, it is predicted that two‐dimensional HfNF materials will serve as promising new materials for thermoelectric applications spanning from 300 to 900 K. The monolayer HfNF materials possess a stable structure and exhibit high thermoelectric performance (ZT value) in the temperature range of 300 to 900 K. The p‐type HfNF demonstrates excellent thermoelectric properties, particularly at 900 K, highlighting its potential as a novel thermoelectric material.