TY - JOUR

T1 - Ultrahigh thermal conductivity and strength in direct-gap semiconducting graphene-like BC6N

T2 - A first-principles and classical investigation

AU - Mortazavi, Bohayra

N1 - Funding Information: Author appreciates the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). The VEGAS cluster at Bauhaus University of Weimar is acknowledged for providing the computational resources. Author does highly appreciate the insightful discussions with Prof. Shojaei from Persian Gulf University, Iran.

PY - 2021/9

Y1 - 2021/9

N2 - In recent years, graphene-like boron carbide and carbon nitride nanosheets have attracted remarkable attentions, owing to their semiconducting electronic nature and outstanding mechanical and heat transport properties. Graphene-like BC6N is an experimentally realized layered material and most recently has been the focus of numerous theoretical studies. Interestingly, the most stable form of BC6N monolayer remains unexplored and limited information are known concerning its intrinsic physical properties. Herein, on the basis of density functional theory (DFT) calculations we confirm that the most stable form of BC6N nanosheet shows a rectangular unitcell, in accordance with an overlooked experimental finding. We found that BC6N monolayer is a semiconductor with 1.19 eV HSE06-based direct gap and yields anisotropic and excellent absorption of visible light. First-principles results highlight that BC6N nanosheet exhibits anisotropic and ultrahigh tensile strength and lattice thermal conductivity, outperforming all other fabricated 2D semiconductors. We moreover develop classical molecular dynamic models for the evaluation of heat transport and mechanical properties of BC6N nanomembranes. The presented results in this work not only shed light on the most stable configuration of BC6N nanosheet, but also confirm its outstandingly appealing electronic, optical, heat conduction and mechanical properties, extremely motivating for further theoretical and experimental endeavors.

AB - In recent years, graphene-like boron carbide and carbon nitride nanosheets have attracted remarkable attentions, owing to their semiconducting electronic nature and outstanding mechanical and heat transport properties. Graphene-like BC6N is an experimentally realized layered material and most recently has been the focus of numerous theoretical studies. Interestingly, the most stable form of BC6N monolayer remains unexplored and limited information are known concerning its intrinsic physical properties. Herein, on the basis of density functional theory (DFT) calculations we confirm that the most stable form of BC6N nanosheet shows a rectangular unitcell, in accordance with an overlooked experimental finding. We found that BC6N monolayer is a semiconductor with 1.19 eV HSE06-based direct gap and yields anisotropic and excellent absorption of visible light. First-principles results highlight that BC6N nanosheet exhibits anisotropic and ultrahigh tensile strength and lattice thermal conductivity, outperforming all other fabricated 2D semiconductors. We moreover develop classical molecular dynamic models for the evaluation of heat transport and mechanical properties of BC6N nanomembranes. The presented results in this work not only shed light on the most stable configuration of BC6N nanosheet, but also confirm its outstandingly appealing electronic, optical, heat conduction and mechanical properties, extremely motivating for further theoretical and experimental endeavors.

KW - BCN nanosheet

KW - Mechanical properties

KW - Semiconductor

KW - Thermal conductivity

UR - http://www.scopus.com/inward/record.url?scp=85109098257&partnerID=8YFLogxK

U2 - 10.48550/arXiv.2106.07090

DO - 10.48550/arXiv.2106.07090

M3 - Article

AN - SCOPUS:85109098257

VL - 182

SP - 373

EP - 383

JO - CARBON

JF - CARBON

SN - 0008-6223

ER -