TY - JOUR

T1 - First-principles investigation of electronic, optical, mechanical and heat transport properties of pentadiamond

T2 - A comparison with diamond

AU - Mortazavi, Bohayra

AU - Shojaei, Fazel

AU - Zhuang, Xiaoying

AU - Pereira, Luiz Felipe C.

N1 - Funding Information: BM and XZ appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). BM and XZ are also greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources. FS thanks the Persian Gulf University Research Council for support of this study. LFCP acknowledges financial support from Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq, Grants 309961/2017, 436859/2018 and 313462/2020).

PY - 2021/4/3

Y1 - 2021/4/3

N2 - Pentadiamond is a carbon allotrope consisting of hybrid sp2 and sp3 atoms, which has been predicted to be stable and synthesizable. In this work we employ first-principles calculations to explore the electronic structure, optical characteristics, mechanical response and lattice thermal conductivity of pentadiamond, performing a direct comparison with the corresponding properties in diamond. The HSE06 density functional predicts indirect electronic band gaps for pentadiamond and diamond with values of 3.58 eV and 5.27 eV, respectively. Results for optical characteristics reveal pentadiamond's large absorption in the middle UV region, where diamond does not absorb light, consistent with the smaller band gap of pentadiamond. The elastic modulus and tensile strength of pentadiamond are found to be 496 GPa and 60 GPa, respectively, considerably lower than the corresponding values for diamond. The lattice thermal conductivity is examined by solving the Boltzmann transport equation, with anharmonic force constants evaluated via state-of-the-art machine-learning interatomic potentials. We predict a thermal conductivity of 427 W/m-K for pentadiamond, less than one fifth of the corresponding quantity for diamond. Our results provide a useful vision of the intrinsic properties of pentadiamond, but also highlight some of its disadvantages in mechanical strength and heat conduction when compared to diamond.

AB - Pentadiamond is a carbon allotrope consisting of hybrid sp2 and sp3 atoms, which has been predicted to be stable and synthesizable. In this work we employ first-principles calculations to explore the electronic structure, optical characteristics, mechanical response and lattice thermal conductivity of pentadiamond, performing a direct comparison with the corresponding properties in diamond. The HSE06 density functional predicts indirect electronic band gaps for pentadiamond and diamond with values of 3.58 eV and 5.27 eV, respectively. Results for optical characteristics reveal pentadiamond's large absorption in the middle UV region, where diamond does not absorb light, consistent with the smaller band gap of pentadiamond. The elastic modulus and tensile strength of pentadiamond are found to be 496 GPa and 60 GPa, respectively, considerably lower than the corresponding values for diamond. The lattice thermal conductivity is examined by solving the Boltzmann transport equation, with anharmonic force constants evaluated via state-of-the-art machine-learning interatomic potentials. We predict a thermal conductivity of 427 W/m-K for pentadiamond, less than one fifth of the corresponding quantity for diamond. Our results provide a useful vision of the intrinsic properties of pentadiamond, but also highlight some of its disadvantages in mechanical strength and heat conduction when compared to diamond.

UR - http://www.scopus.com/inward/record.url?scp=85105350808&partnerID=8YFLogxK

U2 - 10.1016/j.cartre.2021.100036

DO - 10.1016/j.cartre.2021.100036

M3 - Article

AN - SCOPUS:85105350808

VL - 3

JO - Carbon Trends

JF - Carbon Trends

ER -