Comparative analysis of structural, elastic, electronic, phonon, thermal and optical properties of two $\text{Na}_6\text{Ge}_2\text{Se}_6$ phases from first principles calculations

Abstract: The demand for new alkali metal chalcogenide materials is continuously increasing due to their potential applications across various technological fields. Recently, a new compound, $\text{Na}_6\text{Ge}_2\text{Se}_6$, was computationally predicted, representing a new phase distinct from the experimentally observed $\text{Na}_6\text{Ge}_2\text{Se}_6$ reported in 1985. Notably, this newly predicted phase displays a lower total energy compared to the previously known experimental phase, as determined by first-principles calculations. In this study, we undertake a thorough comparative analysis of the structural, elastic, electronic, phonon, thermal, and optical properties of these two $\text{Na}_6\text{Ge}_2\text{Se}_6$ phases. Our results show that both phases meet mechanical and dynamical stability criteria. The electronic band structure analysis confirms the semiconducting nature of both materials, with a 2.97 eV indirect band gap for the predicted phase and a 2.93 eV direct band gap for the observed phase. Optically, both phases exhibit strong absorption in the ultraviolet region. Thermal properties analysis reveals that the predicted phase is more thermodynamically stable below 907 K, while the observed phase shows greater thermodynamic stability above this temperature.