Silicon and silicon-nitrogen impurities in graphene: structure, energetics and effects on electronic transport

TL;DR

This study combines theoretical modeling and large-scale simulations to understand how silicon and silicon-nitrogen impurities affect graphene's structure, electronic properties, and transport behavior, revealing impurity-induced magnetism and localization effects.

Contribution

It provides new insights into impurity structures, their electronic and magnetic effects, and develops models for large-scale transport simulations in impurity-doped graphene.

Findings

Nitrogen, oxygen, and hydrogen are trapped at silicon impurities, altering electronic properties.

Nitrogen doping induces local magnetic moments and spin-dependent transport.

Impurities can cause strong localization and distinctive scattering in graphene.

Abstract

We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation energies and assess their abundance in realistic samples. We find that nitrogen, as well as oxygen and hydrogen, are trapped at silicon impurities, considerably altering the electronic properties of the system. Furthermore, we show that nitrogen doping can induce local magnetic moments resulting in spin-dependent transport properties, even though neither silicon nor nitrogen impurities are magnetic by themselves. To simulate large systems with many randomly distributed impurities, we derive tight-binding models that describe the effects of the impurities on graphene {\pi} electron structure. Then by using the linear-scaling real-space Kubo-Greenwood method, we evaluate the transport properties of large-scale systems with random distribution of impurities, and find the fingerprint-like scattering cross sections for each impurity type. The transport properties vary widely, and our results indicate that some of the impurities can even induce strong localization in realistic graphene samples.