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New progress in research on hexagonal boron nitride: available for UV laser devices

Issuing time:2019-08-19 13:07

The team led by Prof. Xue Qunji and the researcher of Zhang Guangan, State Key Laboratory of Solid Lubrication, Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences, under the support of the National Natural Science Foundation of China and the Frontier Science Research Project of the Chinese Academy of Sciences, under the pressure-induced regulation of hexagonal boron nitride electricity New progress has been made in the study of performance theory.


As a wide-bandgap insulator, hexagonal boron nitride hinders its wide application in electronic devices, and its band structure engineering can develop many potential applications. For example, the transformation of the band structure is controlled: the transition between the direct band gap and the indirect band gap is very important for its application in nanodevices and ultraviolet laser devices involving luminescence. These will motivate researchers to regulate their band gaps through various feasible means. Up to now, the methods for regulating the hexagonal boron nitride band gap mainly include applying electric field, doping and deformation. Although these methods all contribute to the regulation of the bandgap of hexagonal boron nitride, the nature of the bandgap transition remains unclear, and the relationship between crystal structure changes and band gap transitions and their electronic properties still requires further investigation.


Our usage regulates the hexagonal boron nitride band gap to pressure, which is a simple and feasible means compared to the above method, and does not introduce foreign matter. In addition, the transformation of electronic properties of hexagonal boron nitride under normal pressure has not been systematically reported. Many interesting phenomena still need to be explored, and an in-depth understanding of the relationship between the electronic properties of hexagonal boron nitride and pressure is The application in electronic devices and the like is of great significance. To this end, we further studied the changes in the electronic properties of hexagonal boron nitride under normal pressure under three different stacking modes. The first-principles method was used to calculate the hexagonal boron nitride in three stacking modes. The adsorption energy and band gap change under pressure were analyzed by band structure and electron local functional to analyze the change of band gap with pressure. The results show that the normal pressure can well regulate the band gap of hexagonal boron nitride. Under the stacking modes I and II, the band gap decreases first, then increases and then decreases with the increase of pressure. The monotonically decreasing trend is very different, and the stacking mode III has a monotonic decrease in the bandgap with increasing pressure. When the pressure reaches 34.3% (stack arrangement mode II), hexagonal boron nitride changes from direct band gap to indirect band gap, which is very important for the application of hexagonal boron nitride in light-emitting devices; the pressure reaches 28.6% ( Stack alignment mode I) and 45.7% (stack alignment mode III) transition from insulator to semiconductor, which is of great significance for the wide application of hexagonal boron nitride in electronic devices. The results are published in the recently published Ceramics International (2017, 43, 6626).


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