Tags

Type your tag names separated by a space and hit enter

Structural and electronic properties of two-dimensional hydrogenated xenes.

Abstract

Structural and electronic properties of pristine two-dimensional group IV Xenes (X=C, Si, Ge, Sn, Pb) and hydrogenated Xenes are studied, using density functional theory (DFT) calculations with and without spin-orbit coupling (SOC). The pristine hexagonal monolayer Xenes show buckled structure upon relaxation except graphene. The buckling $\delta$ increases linearly from graphene to plumbene. The bond angle $\theta$ between the X atoms is correlated with the degree of hybridization.% $D The band structures without SOC of group-IV Xenes are semi-metallic. However, inclusion of SOC mainly opens the bandgap at the Dirac point. The degree of hybridization and bandgap opening due to SOC are mainly explained in terms of the contribution of $p_{\mathrm{x}}/p_{\mathrm{y}}$ and $p_{z}$ electronic states at Fermi level. Semi hydrogenation (SH) leads to enhanced buckling in all Xenes which indicate a tendency towards more $sp^3$ like structures. The electronic structures of SH Xenes do not show Dirac cones. Incorporating SOC in the non-spin polarized band structure calculations results into splitting of the states. On the other hand, spin polarized band structures show magnetism with magnetic moment of 1.0~$\mu_{\rm{B}}$ and all SH Xenes are magnetic semiconductor except SH plumbene. Full hydrogenation vanishes buckling upon relaxation and the structure becomes planar implying $sp^2$-like hybridization. The band structures for FH Xenes turns out to be semiconducting and the Dirac cones also disappear. The bandgap changes from indirect to direct at FH stanene, while FH plumbene turns out to be semi-metallic. No spin polarized states are observed. The effect of SOC does not instigate any noteworthy changes in the bandgap for FH graphene to FH stanene. On the other hand, the SOC gives rise to bandgap of 0.47 eV in FH plumbene, which is otherwise a semi-metal.

Authors+Show Affiliations

Department of Physics, Quaid-i-Azam University, Islamabad 45320, Islamabad, PAKISTAN.Department of Physics, Quaid-i-Azam University, Islamabad 45320, Islamabad, PAKISTAN.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

31945759

Citation

Mahmood, Asad, and Gul Rahman. "Structural and Electronic Properties of Two-dimensional Hydrogenated Xenes." Journal of Physics. Condensed Matter : an Institute of Physics Journal, 2020.
Mahmood A, Rahman G. Structural and electronic properties of two-dimensional hydrogenated xenes. J Phys Condens Matter. 2020.
Mahmood, A., & Rahman, G. (2020). Structural and electronic properties of two-dimensional hydrogenated xenes. Journal of Physics. Condensed Matter : an Institute of Physics Journal, doi:10.1088/1361-648X/ab6cbd.
Mahmood A, Rahman G. Structural and Electronic Properties of Two-dimensional Hydrogenated Xenes. J Phys Condens Matter. 2020 Jan 16; PubMed PMID: 31945759.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Structural and electronic properties of two-dimensional hydrogenated xenes. AU - Mahmood,Asad, AU - Rahman,Gul, Y1 - 2020/01/16/ PY - 2020/1/17/pubmed PY - 2020/1/17/medline PY - 2020/1/17/entrez KW - Density Functional Theory KW - Electronic Structures KW - Two Dimensional JF - Journal of physics. Condensed matter : an Institute of Physics journal JO - J Phys Condens Matter N2 - Structural and electronic properties of pristine two-dimensional group IV Xenes (X=C, Si, Ge, Sn, Pb) and hydrogenated Xenes are studied, using density functional theory (DFT) calculations with and without spin-orbit coupling (SOC). The pristine hexagonal monolayer Xenes show buckled structure upon relaxation except graphene. The buckling $\delta$ increases linearly from graphene to plumbene. The bond angle $\theta$ between the X atoms is correlated with the degree of hybridization.% $D The band structures without SOC of group-IV Xenes are semi-metallic. However, inclusion of SOC mainly opens the bandgap at the Dirac point. The degree of hybridization and bandgap opening due to SOC are mainly explained in terms of the contribution of $p_{\mathrm{x}}/p_{\mathrm{y}}$ and $p_{z}$ electronic states at Fermi level. Semi hydrogenation (SH) leads to enhanced buckling in all Xenes which indicate a tendency towards more $sp^3$ like structures. The electronic structures of SH Xenes do not show Dirac cones. Incorporating SOC in the non-spin polarized band structure calculations results into splitting of the states. On the other hand, spin polarized band structures show magnetism with magnetic moment of 1.0~$\mu_{\rm{B}}$ and all SH Xenes are magnetic semiconductor except SH plumbene. Full hydrogenation vanishes buckling upon relaxation and the structure becomes planar implying $sp^2$-like hybridization. The band structures for FH Xenes turns out to be semiconducting and the Dirac cones also disappear. The bandgap changes from indirect to direct at FH stanene, while FH plumbene turns out to be semi-metallic. No spin polarized states are observed. The effect of SOC does not instigate any noteworthy changes in the bandgap for FH graphene to FH stanene. On the other hand, the SOC gives rise to bandgap of 0.47 eV in FH plumbene, which is otherwise a semi-metal. SN - 1361-648X UR - https://www.unboundmedicine.com/medline/citation/31945759/Structural_and_electronic_properties_of_two-dimensional_hydrogenated_xenes L2 - https://doi.org/10.1088/1361-648X/ab6cbd DB - PRIME DP - Unbound Medicine ER -