Applicability of Allen-Heine-Cardona Theory on MOx Metal Oxides and ABO3 Perovskites: Toward High-Temperature Optoelectronic Applications

摘要

Characterizing the temperature-dependent electronic structures of optoelectronic materials is vital for their application in high-temperature processes.Allen-Heine-Cardona(AHC)theory is an established theory to determine the impact of electron-phonon coupling on the temperature renormalization of the electronic structure.A question of fundamental interest is how applicable this approach can be in a broad range of materials.Herein,we establish the consensus on the temperature dependence of band gaps between AHC predictions and experimental measurements,in a versatile set of nine MOx metal oxides and six ABO3 perovskites that are utilized as gas sensors.Both calculations and measurements point to the appreciable band gap downshifts within the temperature range relevant to typical high-temperature applications in all examined materials.The correlation between the band gaps and temperatures was quantified at zero-and finite-temperature limits using the analytical parameters of the O'Donnell model.We found fairly comparative agreements between AHC-and experiment-derived parameters,especially for the parameters(S and(Pico))defining the temperature dependence behavior of band gaps at the finite-temperature regime.Our findings provide important implications for the first-principles modeling of the electronic structures and their temperature dependency,which should be the focus toward high-temperature optoelectronic applications.