Presentation Information
[9p-PB3-4]Evaluation of the thermodynamic stability of GaSbN via first-principles calculations for thermo-radiative diode applications
〇(M1)Hiroto Kawahara1, Yamato Kyuno1, Tetsuya Nakamura2, Keisuke Yamane1 (1.Toyohashi Tech, 2.JAXA)
Keywords:
Thermo-radiative,First-principles calculations,Nitride alloy
GaSbN for thermoradiative power generation faces a challenge where nitrogen (N) forms complex defects like N-N pairs, degrading its crystallinity. To derive the conditions for incorporating substitutional N, this study evaluated the electron temperature dependence of the total energy via first-principles calculations.
The results revealed that while N-N pairs stabilize at low temperatures, substitutional N becomes unstable with temperature variations of just a few tens of Kelvin. Therefore, to successfully incorporate substitutional N, it is necessary to avoid both low- and high-temperature regions and identify specific, limited conditions within the mid-temperature range where the total energy reaches a local minimum.
The results revealed that while N-N pairs stabilize at low temperatures, substitutional N becomes unstable with temperature variations of just a few tens of Kelvin. Therefore, to successfully incorporate substitutional N, it is necessary to avoid both low- and high-temperature regions and identify specific, limited conditions within the mid-temperature range where the total energy reaches a local minimum.