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.com
Volume 08
Innovative Energy & Research
ISSN: 2576-1463
Advanced Energy Materials 2019
July 11-12, 2019
July 11-12, 2019 | Zurich, Switzerland
21
st
International Conference on
Advanced Energy Materials and Research
Investigation of the CuIn
1-x
Al
x
Se
2
structure-properties relationships by coupling density functional and
Bader’s theories
Marie-Christine Record
1
, Pingping Jiang
2
and
Pascal Boulet
2
1
Aix-Marseille University, France
2
IM2NP - Aix-Marseille University, France
F
or three decades density functional theory (DFT) has imposed itself as an accurate quantummethod to investigate
materials properties. In parallel, developments of density based descriptors such as Bader’s quantum theory of
atoms in molecules (QTAIM) brought new insights into the chemical bonding of materials. The ternary Cu-based
chalcopyrite compound, CuInSe
2
(CIS), is an interesting material as solar cell absorber layer due to its low cost, high
absorption coefficient, excellent optical and electrical properties. Many approaches have been adopted to improve its
energy conversion efficiency. However, its narrow band gap and the scarcity and expensiveness of indium constrain
its large-scale development. Replacing indium by the abundant and inexpensive aluminum to form the quaternary
CuIn
1-x
Al
x
Se
2
(CIAS), has been considered as a promising alternative with few changes in physical and chemical
properties. In this work, we investigated by DFT calculations the structural, electronic and optical properties of
CuIn
1-x
Al
x
Se
2
, for various “x” from 0 to 1, and determined the optimal substituting percentage. Moreover, in current
PV cells, strains originating from the lattice mismatch between the PV materials and the substrates inevitably
influence the optical performances, we calculated the band gap and optical properties for the optimal alloy subjected
to biaxial strains. In the aim to unravel the deep relationship between bond interactions and optical properties, a
detailed investigation of topological properties based on the electron density has been conducted as strain is applied.
Figure:
Electron density map with bond (b) critical points (CP) ring (r) CP and cage (c) CP.
Recent Publications
1. H J Meadows, SMisra, B J Simonds, MKurihara, T Schuler, V Reis-Adonis, A Bhatia, MA Scarpulla and P J Dale
(2017) Journal of Materials Chemistry C 5:1336–1345.
2. OMeglali, A Bouraiou, N Attaf and M S Aida (2017) Optik - International Journal for Light and Electron Optics
140:709–717.
3. K C Huang, C L Liu, P K Hung and M P Houng (2013) Applied Surface Science 273:723–729.
Marie-Christine Record et al., Innov Ener Res 2019, Volume 08