A5060507011- Graphene research and applications
- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- Gas Sensing Nanomaterials and Sensors
- MXene and MAX Phase Materials
- Advanced Chemical Sensor Technologies
- Advancements in Battery Materials
Jilin University
2022-2023
Two-dimensional (2D) boron carbide, carbon nitride, and silicon carbide are proposed with the aid of density functional theory (DFT) simulations. These 2D systems actually designed by doping corresponding heteroatoms in Me-graphene (also called C568) system. Their structural stabilities verified analyzing their phonon relations. The mechanical strength Me-graphene-like (Me-C8Si4C) is weakened to some extent compared pristine Me-graphene, while property (Me-C8B4C) much enhanced. Moreover,...
In this theoretical work, we designed a series of two-dimensional (2D) Me–BNX systems by replacing the sp2-hybridized carbon atoms in Me–graphene with BN pairs. The Mg, Al, Si, P, Ti, and Ge elements were used as X species to replace sp3 at central position original template. related 2D materials investigated using density functional theory calculations. From perspectives energy, lattice dynamics, mechanics, these are structurally stable. Interestingly, most possess very small Poisson's...