Abstract The -LiGaO with an orthorhombic wurtzite-derived structure is a candidate ultrawide direct-bandgap semiconductor. In this work, using the non-adiabatic Allen-Heine-Cardona approach, we investigate the bandgap renormalization arising from electron-phonon coupling. We find a sizable zero-point motion correction of eV to the gap at , which is dominated by the contributions of long-wavelength longitudinal optical phonons. The bandgap of -LiGaO decreases monotonically with increasing temperature. We investigate the optical spectra by comparing the model Bethe-Salpether equation method with the independent-particle approximation. The calculated optical spectra including electron-hole interactions exhibit strong excitonic effects, in qualitative agreement with the experiment. The contributing interband transitions and the binding energy for the excitonic states are analyzed.
Fund: Project support from the National Natural Science Foundation of China (Grant No. 11604254) and the Natural Science Foundation of Shaanxi Province, China (Grant No. 2019JQ-240). We also acknowledge the HPCC Platform of Xi'an Jiaotong University for providing the computing facilities.
Dangqi Fang(方党旗) First-principles study of the bandgap renormalization and optical property of β-LiGaO2 2023 Chin. Phys. B 32 047101
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A new direct band gap silicon allotrope o-Si32 Xin-Chao Yang(杨鑫超), Qun Wei(魏群), Mei-Guang Zhang(张美光), Ming-Wei Hu(胡明玮), Lin-Qian Li(李林茜), and Xuan-Min Zhu(朱轩民). Chin. Phys. B, 2022, 31(2): 026104.
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