Abstract
AbstractInspired by the successful synthesis of a new graphitic C3N5 (termed as g‐C3N5), we systematically investigate its geometry and electronic properties. The layered g‐C3N5 has a nanopore diameter of 13.8 Å. It is a direct semiconductor with a band gap of 0.53 eV. The influence of strains on the electronic properties is considered. When applying uniaxial or biaxial compressive strain, the band gap can decrease until zero, resulting in a semiconductor‐to‐metal transition. The effects of charge doping on the electronic properties are also studied. With the increase of negative charge doping, the band gap becomes narrow until zero, indicating that a semiconductor‐to‐metal transition occurs as well. In addition, the electronic properties of g‐C3N5 can be tuned by both strain and charge doping. Thus, we provide a fundamental understanding of g‐C3N5, and its semiconductor‐to‐metal transition could be possibly experimentally approached by strain and charge doping, extending the electronic usage of g‐C3N5.
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