Quasi Three-Dimensional Tetragonal SiC Polymorphs as Efficient Anodes for Sodium-Ion Batteries

Abbas, GhulamLuleå tekniska universitet,Materialvetenskap,Maskinelement (author)

Validerad;2023;Nivå 2;2023-11-13 (hanlid);Full text license: CC BY
In the present work, we investigate, for the first time, quasi 3D porous tetragonal silicon–carbon polymorphs t(SiC)12 and t(SiC)20 on the basis of first-principles density functional theory calculations. The structural design of these q3-t(SiC)12 and q3-t(SiC)20 polymorphs follows an intuitive rational approach based on armchair nanotubes of a tetragonal SiC monolayer where C–C and Si–Si bonds are arranged in a paired configuration for retaining a 1:1 ratio of the two elements. Our calculations uncover that q3-t(SiC)12 and q3-t(SiC)20 polymorphs are thermally, dynamically, and mechanically stable with this lattice framework. The results demonstrate that the smaller polymorph q3-t(SiC)12 shows a small band gap (∼0.59 eV), while the larger polymorph of q3-t(SiC)20 displays a Dirac nodal line semimetal. Moreover, the 1D channels are favorable for accommodating Na ions with excellent (>300 mAh g–1) reversible theoretical capacities. Thus confirming potential suitability of the two porous polymorphs with an appropriate average voltage and vanishingly small volume change (<6%) as anodes for Na-ion batteries.

Johansson, GustavLuleå tekniska universitet,Materialvetenskap(Swepub:ltu)gusjoh (author)
Alay-e-Abbas, Syed Muhammad,1983-Luleå tekniska universitet,Materialvetenskap,Computational Materials Modeling Laboratory, Department of Physics, Government College University, Faisalabad 38040, Pakistan(Swepub:ltu)syeala (author)
Shi, YijunLuleå tekniska universitet,Maskinelement(Swepub:ltu)yijshi (author)
Larsson, J. AndreasLuleå tekniska universitet,Materialvetenskap(Swepub:ltu)landar (author)
Luleå tekniska universitetMaterialvetenskap (creator_code:org_t)

In:ACS Applied Energy Materials: American Chemical Society (ACS)6:17, s. 8976-89882574-0962

By the author/editor: Abbas, Ghulam; Johansson, Gusta ...; Alay-e-Abbas, Sy ...; Shi, Yijun; Larsson, J. Andr ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Chemical Science ...; and Theoretical Chem ...

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Condensed Matter ...

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