Piezoelectric and electronic properties of hydrogenated penta-BCN: A computational study

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dc.contributor.authorThanasarnsurapong, Thanasee
dc.contributor.authorDabsamut, Klichchupong
dc.contributor.authorMaluangnont, Tosapol
dc.contributor.authorT-Thienprasert, Jiraroj
dc.contributor.authorJungthawan, Sirichok
dc.contributor.authorBoonchun, Adisak
dc.date.accessioned2026-08-06T10:32:10Z
dc.date.available2026-08-06T10:32:10Z
dc.date.issued2021-03-07
dc.description.abstractThe pentagonal boron carbon nitride (penta-BCN) monolayer has been recently proposed as a new member of the pentagon-based two-dimensional nanosheets [Zhao et al., J. Phys. Chem. Lett. 11(9), 3501 (2020)]. By using density functional theory with the generalized gradient approximation, we have carried out detailed investigations of a hydrogenated penta-BCN sheet, where the pristine penta sheet is decorated with H atoms to the composition BCNH2. The hydrogenated penta-BCN (H-BCN) structure is mechanically, thermally, and dynamically stable. It has a wide and indirect bandgap of 4.46 eV, contrasting with the direct gap of 1.70 eV in pristine BCN. H-BCN is environmentally stable at 1 bar of H2 down to 10-10 bar; beyond this point, pristine BCN becomes more stable. Compared with penta-BCN, the components of the elastic modulus tensor C 11 and C 12 of hydrogenated penta-BCN are reduced, while C 12 and C 66 are increased. The strain tensors of piezoelectricity in H-BCN are d 21 = 0.462, d 22 = 0.213, and d 16 = 1.03 pm / V, which are lower than those of pristine penta-BCN. The hydrogenated BCN structure displays a higher spontaneous polarization Ps than penta-BCN (4.64 × 10-10 vs 3.38 × 10-10 C/m, respectively). The smaller in-plane Young's moduli E a and E b for H-BCN indicated that that they are softer than those for penta-BCN. Strain engineering can help tune electronic properties. In agreement with this claim, we found that the indirect gap of H-BCN was tunable from 4.46 to 3.26 eV under an applied tensile strain of 0%-16%, the range where the structure is dynamically stable throughout. Meanwhile, H-BCN is dynamically unstable under an applied compressive strain.
dc.identifier.citationJournal of Applied Physics, 129(9), 2021
dc.identifier.doi10.1063/5.0043450
dc.identifier.issn00218979
dc.identifier.other2-s2.0-85101888007
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/11906
dc.sourceJournal of Applied Physics
dc.titlePiezoelectric and electronic properties of hydrogenated penta-BCN: A computational study
dc.typeArticle

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