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Chin. Phys. B, 2022, Vol. 31(6): 066205    DOI: 10.1088/1674-1056/ac4cbe

Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies

Gang Wu(吴刚)1,†, Lu Wang(王璐)3, Kuo Bao(包括)2, Xianli Li(李贤丽)1, Sheng Wang(王升)1, and Chunhong Xu(徐春红)1
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
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.
Keywords:  high pressure      electronic structures      first-principles calculations      alkaline-earth metal nitride  
Received:  29 November 2021      Revised:  13 January 2022      Accepted manuscript online:  19 January 2022
PACS:  62.50.-p (High-pressure effects in solids and liquids)  
  71.20.-b (Electron density of states and band structure of crystalline solids)  
  78.40.-q (Absorption and reflection spectra: visible and ultraviolet)  
  71.20.Nr (Semiconductor compounds)  
Fund: Project supported by the Open Project of State Key Laboratory of Superhard Materials, Jilin University (Grant No. 202102) and Young Science Foundation of Northeast Petroleum University (Grant No. 2018QNL-53).
Corresponding Authors:  Gang Wu     E-mail:

Cite this article: 

Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红) Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies 2022 Chin. Phys. B 31 066205

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