Leading Researcher from ISSP UL’s Laboratory of Computer Modelling of Electronic Structure of Solids Dr.phys. Roberts Eglītis is the co-author of an article “Novel 2D boron nitride with optimal direct band gap: A theoretical prediction” (DOI 10.1016/j.apsusc.2021.151929), in the scientific journal Applied Surface Science (IF 6.707).
Other authors of the article: Feng-Yin Li, Dong-Chun Yang, Liang Qiao, Ran Jia, Zhi-Jun Yi, Hong-Xing Zhang.
A novel structurally stable 2D-boron nitride material, namely di-BN, is predicted by means of the first-principles simulations. This monolayer BN system is composed of the azo (NN) and diboron (BB) groups. Its in-plane stiffness is close to the monolayer h-BN. Usually, the boron nitride materials are semiconductors with large band gaps. However, the monolayer di-BN possesses a moderate direct band gap of 1.622 eV obtained from our HSE06 calculation. Although the GW correction enlarges the band gap to 2.446 eV, this value is still in the range of the visible light. The detailed investigation of its band arrangement reveals that this material is able to product hydrogen molecules in a photocatalytic water splitting reaction. Furthermore, its charge carrier mobility is significantly higher than the other popular 2D semiconductors, e.g., MoS2 and phosphorene. Therefore, this 2D-BN material could have huge application potentials in the electronics and solar energy conversion fields.
National Natural Science Foundation of China (Grant No. 21873038), the Science and Technology Re-search Program of Education Department of Jilin Province (Grant No.JJKH20200939KJ), and the Interdisciplinary Research Grant for PhDs of Jilin University (Grant No. 419100200874), as well as EU CAMART2 project (European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508) supported the research behind the publication.
