Bandgap evolution of Mg3N2 under pressure: Experimental and theoretical studies

doi:10.1088/1674-1056/ac4cbe

中国物理B ›› 2022, Vol. 31 ›› Issue (6): 66205-066205.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

收稿日期:2021-11-29 修回日期:2022-01-13 接受日期:2022-01-19 出版日期:2022-05-17 发布日期:2022-06-06
通讯作者: Gang Wu E-mail:wugang614@163.com
基金资助:
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).

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

Received:2021-11-29 Revised:2022-01-13 Accepted:2022-01-19 Online:2022-05-17 Published:2022-06-06
Contact: Gang Wu E-mail:wugang614@163.com
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: high pressure, electronic structures, first-principles calculations, alkaline-earth metal nitride

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.

Key words: high pressure, electronic structures, first-principles calculations, alkaline-earth metal nitride

中图分类号: (High-pressure effects in solids and liquids)

62.50.-p

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)

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[J]. 中国物理B, 2022, 31(6): 66205-066205.

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Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies

Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies

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