TY - JOUR

T1 - First-principles investigation of mechanical, electronic and optical properties of H-, F- and Cl-diamane

AU - Mortazavi, Bohayra

AU - Shojaei, Fazel

AU - Javvaji, Brahmanandam

AU - Azizi, Maryam

AU - Zhan, Haifei

AU - Rabczuk, Timon

AU - Zhuang, Xiaoying

N1 - Funding information: B. M. and X. Z. appreciate 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). F. S. thanks the Persian Gulf University Research Council for support of this study.

PY - 2020/10/30

Y1 - 2020/10/30

N2 - Most recently, fluorinated diamond monolayer so called “F-diamane” has been successfully experimentally realized via fluorination of bilayer-graphene (Nat. Nanotechnol. 15 (2020), 59–66). Motivated by this experimental advance, we conduct density functional theory simulations to explore the stability, mechanical, electronic and optical properties of diamane nanosheets. In this work we consider diamane nanosheets functionalized with H, F and Cl atoms. We particularly examine thickness effect on the properties of functionalized diamane nanomembranes. According to phonon dispersions and ab-initio molecular dynamics results, thermal and dynamical stability of studied systems are confirmed. It is found that by increasing the number of carbon layers in diamane the elastic modulus and tensile strength increase. Analysis of electronic band-structures reveal that while H- and F-diamane are wide band gap semiconductors and insulators, respectively, Cl-diamanes are direct band gap semiconductors, highly promising for nanoelectronics applications. Optical calculations show that Cl-diamane can absorb the visible light whereas H and F counterparts absorb ultraviolet range of light. First-principle results by this study provide a comprehensive vision on the thickness dependent mechanical, electronic and optical responses of functionalized diamane nanosheets and can serve as a useful guide for future studies.

AB - Most recently, fluorinated diamond monolayer so called “F-diamane” has been successfully experimentally realized via fluorination of bilayer-graphene (Nat. Nanotechnol. 15 (2020), 59–66). Motivated by this experimental advance, we conduct density functional theory simulations to explore the stability, mechanical, electronic and optical properties of diamane nanosheets. In this work we consider diamane nanosheets functionalized with H, F and Cl atoms. We particularly examine thickness effect on the properties of functionalized diamane nanomembranes. According to phonon dispersions and ab-initio molecular dynamics results, thermal and dynamical stability of studied systems are confirmed. It is found that by increasing the number of carbon layers in diamane the elastic modulus and tensile strength increase. Analysis of electronic band-structures reveal that while H- and F-diamane are wide band gap semiconductors and insulators, respectively, Cl-diamanes are direct band gap semiconductors, highly promising for nanoelectronics applications. Optical calculations show that Cl-diamane can absorb the visible light whereas H and F counterparts absorb ultraviolet range of light. First-principle results by this study provide a comprehensive vision on the thickness dependent mechanical, electronic and optical responses of functionalized diamane nanosheets and can serve as a useful guide for future studies.

KW - 2D materials

KW - Diamane

KW - Electronic properties

KW - Functionalization

KW - Mechanical

UR - http://www.scopus.com/inward/record.url?scp=85086993845&partnerID=8YFLogxK

U2 - 10.1016/j.apsusc.2020.147035

DO - 10.1016/j.apsusc.2020.147035

M3 - Article

AN - SCOPUS:85086993845

VL - 528

JO - Applied surface science

JF - Applied surface science

SN - 0169-4332

M1 - 147035

ER -