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O: Fachverband Oberflächenphysik

O 8: 2D Materials Beyond Graphene I

O 8.4: Vortrag

Montag, 20. März 2017, 11:15–11:30, REC/PHY C213

Electronic properties of single-layer antimony crystals from a tight-binding description: hopping integrals, spin-orbit coupling, and Coulomb interactions — •Alexander Rudenko — Radboud University, Nijmegen, The Netherlands

Single-layer antimony (Sb) crystals have recently been produced using different methods, including mechanical [1] and liquid-phase [2] exfoliation. Excellent environmental stability and a moderate band gap (∼1.5 eV) make this material promising for electronic and optical applications. Here, we present an analytical tight-binding model for single-layer Sb, derived on the basis of relativistic first-principles calculations within the density functional theory. Significant corrections due to the strong (λ=0.34 eV) intraatomic spin-orbit coupling are taken into account perturbatively. The model offers an efficient and accurate description of single-particle electronic states in a wide spectral region up to the mid-UV. The problem of the Coulomb interactions in 2D Sb is also addressed. We find that the screening effects originate predominantly from the 5p states, and thus fully captured by the proposed model. The results presented here provide an essential step toward the understanding and rational description of a variety of electronic properties of the novel 2D material.

[1] P. Ares et al., Adv. Mater. 28, 6332 (2016).

[2] C. Gibaja et al., Angew. Chem. Int. Ed. 55, 14345 (2016).