| Cite this article as: Zhou Guo-Jian,Peng Zhang-E,Liu Lin,Luo Jian-Ping. Analysis of electronic structure properties and optical effects of O and Na doped monolayer h-BN based on density functional theory [J]. J. At. Mol. Phys.(原子与分子物理学报), 2024, 41: 061002 (in Chinese) |
| Analysis of electronic structure properties and optical effects of O and Na doped monolayer h-BN based on density functional theory |
| Hits 134 Download times 36 Received:March 21, 2023 Revised:April 24, 2023 |
| View Full Text View/Add Comment Download reader |
| DOI
|
| Key Words
Single-layer h-BN First principles Doping Electronic structure optical effects |
|
|
| Abstract
|
| The formation energy, electronic structure and optical effects of O and Na single doped and O-Na co-doped monolayer h-BN are studied by using the first-principles method based on density functional theory.The results show that the doping formation energy is the lowest when O is doped at N position and Na is doped at B position; In the co-doped system, O and Na are ortho-doped, and the doping formation energy is the lowest. Compared with monolayer h-BN, the band gap width of the system is reduced after introducing impurity atoms, in which O doping is n-type doping, Na doping is p-type doping, and O-Na co-doped h-BN system is a direct band gap material, which is beneficial to improve carrier mobility. In terms of optical properties, the static dielectric constant of Na doped h-BN system and O and Na co-doped h-BN increase, and the imaginary part of dielectric and optical absorption peak in the low energy region are red-shifted. Among them, the Na doped system has the most significant redshift and the strongest polarization ability. Therefore, Na monodoping and O and Na co-doping are expected to enhance the photocatalytic ability of monolayer h-BN and expand its application in photocatalysis materials, optoelectronic devices and other fields. |
|
|
|
|
|
|
