Leading researcher from the ISSP UL’s Laboratory of Computer Modeling of Electronic Structure of Solids Dr. phys. Roberts Eglītis is a co-author of an article “Dipoles in 4,12,4-graphyne” (DOI 10.1016 / j.apsusc.2021.148991) which will be published in April issue (volume 545) of a world-class journal Applied Surface Science (with impact factor 6,182).
Other authors of this article are Dong-Chun Yang, Yong-Bo Tan, Shamsa Bibi, Ran Jia, Hong-Xing Zhang and represent Institute of Theoretical Chemistry, Jilin University (China), Langfang Normal University (China), Department of Chemistry, University of Agriculture Faisalabad (Pakistan).
In the article, scientists describe the research in the course of which B-N pairs as dipole source were introduced into 4,12,4-graphyne. According to the density functional theory (DFT) simulations, the electronic configurations of the doped 4,12,4-graphyne systems were significantly modified owing to the built-in electric fields caused by the B-N dipoles. Different B-N concentrations and arrangements can alter the electronic structure of 4,12,4-graphyne. Consequently, an obvious in-plane piezoelectricity can also be induced. Moreover, the direct band gap can be delicately modulated from 150 meV to 660 meV at PBE level. The B-N dipoles can also greatly enhance the light absorption instead of shifting the absorption region. According to this study, the manipulation of the dipoles in 2D carbon materials is an effective way to acquire the functional materials with some desired physical properties.
