AI Article Synopsis

  • Hexagonal boron nitride (h-BN) is a 2D insulating material with a significant band gap (> 6 eV) that has garnered interest for potential optoelectronic applications.
  • The paper investigates the effects of doping h-BN with various elements (like P, S, O, F, Cl) on its structural and electronic properties, specifically focusing on how this manipulation can fine-tune the band gap.
  • Results indicate that even a small amount of dopants can reduce the band gap and enhance physical properties while maintaining structural stability in the doped BN sheets.

Article Abstract

Hexagonal boron nitride (h-BN), with insulating band gap (> 6 eV) 2D material, has attracted extensive attentions. To discover potential applications in optoelectronic devices, modulation in electrical conductivity (n or p type) plays a significant role. In this paper, the structural and electronic properties of energetically stable doped boron nitride monolayer via ab initio calculations have been reported. Our basic focus is on fine tuning of the band gap with replacement of a number of elements by varying the dopant site. Our results show the opportunity to induce a reduced band gap values with smaller concentration of dopants, and also show many interesting physical properties with better structural stabilities, in X-doped BN sheet (X = P, S, O, F, Cl).

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Source
http://dx.doi.org/10.1007/s00894-020-04659-zDOI Listing

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