期刊
PHYSICAL REVIEW B
卷 97, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.195428
关键词
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资金
- Research and Technology Council of the Sharif University of Technology
- Iran National Science Foundation through Research Chair Award of Surface and Interface Physics [940009]
- Iran Science Elites Federation [11/66332]
We study the effect of boron (B) and phosphorous (P) doping and B/P codoping on electronic and optical properties of graphitic carbon nitride (g-C3N4 or GCN) monolayers using density functional simulations. The energy band structure indicates that the incorporation of both B and P into a hexagonal lattice of GCN reduces the energy band gap from 3.1 for pristine GCN to 1.9 eV, thus extending light absorption toward the visible region. Moreover, on the basis of calculating absorption spectra and dielectric function, the codoped system exhibits an improved absorption intensity in the visible region and more electronic transitions, which named pi* electronic transitions that occurred and were prohibited in the pristine GCN. These transitions can be attributed to charge redistribution upon doping, caused by distorted configurable B/P-codoped GCN confirmed by both electron density and Mulliken charge population. Therefore, B/P-codoped GCN is expected to be an auspicious candidate to be used as a promising photoelectrode in photoelectrochemical water splitting reactions leading to efficient solar H-2 production.
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