Advanced Theory and Simulations, Год журнала: 2025, Номер unknown

Опубликована: Апрель 3, 2025

Abstract This study explores the thermoelectric and optoelectronic properties of HfSi₂N₄ HfGe₂N₄ monolayers (ML) through first‐principles calculations. Both materials exhibit excellent structural stability, as confirmed by phonon dispersion ab initio molecular dynamics simulations. demonstrates superior power factors higher thermal conductivity, while achieves a remarkable figure merit () 0.92 at 900 K under p‐type doping, surpassing many 2D materials. The inclusion spin‐orbit coupling further enhances performance, especially for HfGe₂N₄. electronic reveal indirect bandgaps 2.89 eV 2.75 HfGe₂N₄, with strong optical absorption peaks in visible range, making them suitable applications. high carrier mobility, reaching 582 cm 2 V⁻¹s⁻¹ achieving an impressive 1870 holes. Thermal conductivity analysis reveals that has significantly lower values than HfSi₂N₄, favoring efficiency. synergy Seebeck coefficients ( S ), tunable makes these promising candidates advanced devices visible‐light optoelectronics. provides comprehensive comparison, offering valuable insights into their applicability next‐generation energy conversion technologies.

Язык: Английский