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Origin of layer dependence in band structures of two-dimensional materials

Naik, Mit H and Jain, Manish (2017) Origin of layer dependence in band structures of two-dimensional materials. In: PHYSICAL REVIEW B, 95 (16).

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Official URL: http://dx.doi.org/10.1103/PhysRevB.95.165125

Abstract

We study the origin of layer dependence in band structures of two-dimensional (2D) materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the nonlinearity of the exchange-correlation functional. We use this to develop an efficient scheme for performing DFT and GW calculations of multilayer systems. We show that the DFT and quasiparticle band structures of a multilayer system can be derived from a single calculation on a monolayer of the material. We test this scheme on multilayers of MoS2, graphene, and phosphorene. This new scheme yields results in excellent agreement with the standard methods at a fraction of the computation cost. This helps overcome the challenge of performing fully converged GW calculations on multilayers of 2D materials, particularly in the case of transition-metal dichalcogenides, which involve very stringent convergence parameters.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER PHYSICAL SOC, ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
Department/Centre: Division of Physical & Mathematical Sciences > Physics
Depositing User: review EPrints Reviewer
Date Deposited: 25 May 2017 10:03
Last Modified: 25 May 2017 10:03
URI: http://eprints.iisc.ac.in/id/eprint/57060

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