4.4 Article

Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si)

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Article Biochemistry & Molecular Biology

Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl)

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Summary: In this study, the structural and electronic properties of doped boron nitride monolayer were investigated using ab initio calculations. It was found that the band gap could be fine-tuned by varying the dopant site, leading to reduced values with smaller concentration of dopants in X-doped BN sheet (X = P, S, O, F, Cl). The research also showed promising physical properties and better structural stabilities in the doped boron nitride sheet.

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