Chemistry Reference
In-Depth Information
Chapter 4
Doping of Graphene: A Computational Study
Arun K. Manna
∗
and Swapan K. Pati
∗,†
∗
Theoretical Sciences Unit and
†
New Chemistry Unit,
Jawaharlal Nehru Centre for Advanced Scientific Research,
Jakkur Campus, Bangalore 560064, India
†
pati@jncasr.ac.in
Recent experimental achievements in synthesizing single layer and a few
layers graphene have provided a new platform to explore their novel
electronic, mechanical and optical properties. This has created im-
mense potential applications in this era of miniaturized electronic de-
vices, which arises mainly due to the quantum confinement effects in this
reduced dimension. In this chapter, we present the fascinating results ob-
tained from first-principles density functional theory calculations on the
structure and novel opto-electronic properties of two dimensional (2D)
graphene subjected to tunable external perturbations induced by the
presence of a few metal clusters and electron donor-acceptor molecules
to explore the possible ways of enhancing their device applicabilities.
We show that the nature of the deposited metal clusters and dopant
molecules on graphene surface has significant effects in modulating its
intriguing electronic properties through charge transfer, opening a new
avenue for optoelectronic device applications. We find that the inter-
action strength for the metal clusters is relatively larger compared to
the molecular systems, and consequently has more impacts in chang-
ing graphene's novel electronic structure. Interestingly, the type and
concentrations of charge carriers in graphene can be controlled by ap-
propriate external dopants. In fact, we suggest that the presence of
suitable dopants can eventually tune the graphene electronic structure
from semi-metallic to a perfect metallic and even if semiconducting be-
haviors. We also suggest that these charge transfer effects can be seen
in optical conductivity profiles as the low frequency regions are affected
by the extent and type of charge-transfer.
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