Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies |
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| Affiliation: | 1.School of Physics and Electronic Engineering, Northeast Petroleum University, Daqing 163318, China;2.State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China;3.Institute of Unconventional Oil&Gas, Northeast Petroleum University, Daqing 163318, China |
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| Abstract: | Wide bandgap semiconductors are crucially significant for optoelectronic and thermoelectric device applications. Metal nitride is a class of semiconductor material with great potential. Under high pressure, the bandgap of magnesium nitride was predicted to grow. Raman spectra, ultra-violet-visible (UV-Vis) absorption spectra, and first-principles calculations were employed in this study to analyze the bandgap evolution of Mg3N2. The widening of the bandgap has been first detected experimentally, with the gap increasing from 2.05 eV at 3 GPa to 2.88 eV at 47 GPa. According to the calculation results, the enhanced covalent component is responsible for the bandgap widening. |
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| Keywords: | high pressure electronic structures first-principles calculations alkaline-earth metal nitride |
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