Strain engineering and thermal conductivity of a penta-BCN monolayer: A computational study

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dc.contributor.authorDabsamut, Klichchupong
dc.contributor.authorThanasarnsurapong, Thanasee
dc.contributor.authorMaluangnont, Tosapol
dc.contributor.authorT-Thienprasert, Jiraroj
dc.contributor.authorJungthawan, Sirichok
dc.contributor.authorBoonchun, Adisak
dc.date.accessioned2026-08-06T10:33:30Z
dc.date.available2026-08-06T10:33:30Z
dc.date.issued2021-09-01
dc.description.abstractTwo-dimensional (2D) pentagonal nanostructures have been caught research attention down to their electronic, optical, mechanical and thermal transport properties. Among them, the newly proposed ternary penta-BCN monolayer shows a great potential for piezoelectric materials according to intrinsic piezoelectricity and spontaneous polarization. Nevertheless, the effect of strain toward these properties of the penta-BCN has not been elucidated. In this study, using density-functional theory with the Perdew-Burke-Ernzerhof (PBE) functional, we have investigated the impact of a uniform biaxial strain on the electronic structure and the thermal conductivity of the semiconducting penta-BCN single sheet. The strain-free penta-BCN monolayer is mechanically and dynamically stable with an indirect band gap of 1.70 eV. The sheet is rather soft as judged from the low in-plane Young's moduli. The pentagonal structure is preserved up to the yielding point of 18.4%, beyond this point the irreversible transition into the dynamically unstable, honeycomb-like system is observed. In contrast, the penta-BCN has dynamically instability under the compressive strain as small as -4%. The PBE band gap of the penta-BCN monolayer could be tuned within a range of 1.36-1.70 eV, falling into the infrared spectrum. The calculated lattice thermal conductivity of penta-BCN is around 97 W m-1 K-1 at temperature of 300 K, and decreases with increasing temperature.
dc.identifier.citationJournal of Physics D Applied Physics, 54(35), 2021
dc.identifier.doi10.1088/1361-6463/ac0929
dc.identifier.issn00223727
dc.identifier.other2-s2.0-85109178284
dc.identifier.urihttps://dspace.kmitl.ac.th/handle/123456789/12276
dc.sourceJournal of Physics D Applied Physics
dc.subjectpenta-BCN
dc.subjectpentagonal
dc.subjectpiezoelectric
dc.subjectstrain
dc.subjectthermal conductivity
dc.titleStrain engineering and thermal conductivity of a penta-BCN monolayer: A computational study
dc.typeArticle

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