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Novel C3B/SiC2 Heterobilayer: Electro‐Optical Properties Induced by Different Interlayer Coupling

Performing first‐principles calculations, electronic and optical properties of the C3B/SiC2 heterobilayers with two stacked configurations are explored systematically. They are verified to be energetically and dynamically stable by their binding energies and phonon dispersions. Also, they possess moderate bandgaps and intrinsic type‐II band alignment promoting the effective separation of photogenerated electron‐hole pairs. The quasi‐particle band structure and light absorbance of the C3B/SiC2 can be tuned significantly under different interlayer coupling induced by the stacking modes. They both exhibit strong optical absorbance coefficients (larger than 105 cm–1) in the energy range of near‐infrared to near‐ultraviolet light. More interestingly, the observed binding energies of excitons are as large as ≈800 meV in the C3B/SiC2, which can slow the rapid recombination of photogenerated electron‐hole pairs, thus increasing the efficiency of solar energy conversion. A power conversion efficiency of ≈18.9% can be achieved in the C3B/SiC2. These results indicate that the C3B/SiC2 heterobilayer has potential applications in the optoelectronic devices.