Solar Energy 263 (2023) 111929

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Solar Energy
journal homepage: www.elsevier.com/locate/solener

Modeling of highly efficient CNGS based kesterite solar cell: A DFT study
along with SCAPS-1D analysis
N. El Ouarie a,b , J. El Hamdaoui a,b , G.S. Sahoo c , K.G. Rodriguez-Osorio d , M. Courel d ,
M. Zazoui e , L.M. Pérez f ,∗, D. Laroze g , E. Feddi a,h
a
Group of Optoelectronic of Semiconductors and Nanomaterials, ENSAM, Mohammed V University in Rabat, Morocco
b Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences Rabat, Mohammed V University in Rabat, Morocco
c School of Electronics Engineering (SENSE), Vellore Institute of Technology, Vandalur-Kellambakkam Road, Chennai, Tamil Nadu 600127, India
d Centro Universitario de los Valles, Universidad de Guadalajara, Carretera Guadalajara-Ameca, 46600, Ameca, Jalisco, Mexico
e
Laboratory of Physics of Condensed Matter and Renewable Energy, Faculty of Sciences and Technology, Hassan II University of
Casablanca, 146 Mohammedia, Morocco
f
Departamento de Física, FACI, Universidad de Tarapacá, Casilla 7D, Arica, Chile
g
Instituto de Alta Investigación, Universidad de Tarapacá, Casilla 7D, Arica, Chile
h
Institute of Applied Physics, Mohammed VI Polytechnic University, Lot 660, Hay Moulay Rachid Ben Guerir, 43150, Morocco

ARTICLE INFO ABSTRACT

Keywords: The electronic and optical properties of Cu2 NiGeS4 (CNGS) are examined using the first-principle DFT
Kesterite calculations. A unique mBJ + U potential method is used for the band gap energy calculation of CNGS.
Solar cell With a remarkably high absorption coefficient (104 cm−1 ), CNGS has become a promising candidate for
Defect density
photovoltaic applications. SCAPS-1D tool is used to simulate a thin-film solar cell with a Mo/MoS2 /Cu2 NiGeS4
Absorption coefficient
(CNGS)/CdS/ZnO/ZnO:Al structure. The impact of various factors, such as layer thickness, donor and acceptor
CNGS
concentrations, and defect density on the CNGS layer was explored. This study also explores the combination of
suitable buffer layers (such as CdS, ZnS, and their alloy Cd1−𝑥 Zn𝑥 S), along with different doping concentrations
and thicknesses, to be used as suitable buffer layers in the CNGS solar cell. The simulation outcomes suggest
that the optimal thickness for the absorption layer in CNGS solar cells is between 2000 and 2400 nm, while
the ideal thickness for MoS2 is 100 nm. The buffer layer should be between 20 and 50 nm. Keeping the defect
density of CNGS below 1014 cm−3 is crucial for high efficiency. The optimized results yield an efficiency
conversion rate of 20.05%, a 66.77% fill factor, a short-circuit current of 29.67 mA/cm2 and an open-circuit
voltage of 0.983 V.

1. Introduction with the toxic element cadmium (Cd), CIGS contains expensive and
rareearth elements like gallium (Ga) and indium (In) while perovskite
The demand for cost-effective and environmentally friendly renew- materials face stability issues limiting their commercial viability on a
able energy sources has become crucial in the current era. Photovoltaic large scale [3]. In order to address these challenges, it is essential to
systems offer a solution to fulfill this energy demand by providing high explore new materials that possess a combination of key properties
energy conversion efficiency and extended material lifespan [1]. By such as non-toxicity, abundant availability in nature, high stability,
embracing the adoption of photovoltaic systems, we not only address ease of fabrication, and low cost. Compounds derived from kesterite,
the need for sustainable energy sources but also actively contribute to such as Cu2 ZnSnS4 (CZTS), Cu2 ZnSnSe4 (CZTSe), and Cu2 ZnSn(S,Se)4
the global transition towards carbon neutrality and the mitigation of
(CZTSSe) have emerged as promising contenders for the cost-effective
global warming, as outlined in the Paris Agreement [2]. In the pursuit
mass production of photovoltaic (PV) devices in the near future. It
of progress in thin-film technology, compound semiconductor materials
is worth mentioning that Cu2 ZnSn(S,Se)4 (CZTSSe) is considered a
such as CdTe, CdSe, CIGS (CuInGaSe2 ), GaAs, GaN, and perovskite, as
chalcogenide material with a tunable band gap ranging from 1 to 1.5
well as their composites have emerged as a highly promising substitute
for conventional silicon-based technology. However, certain drawbacks electron volts and a significant absorption coefficient of 104 cm−1 [4].
hinder their widespread adoption. For instance: CdTe is associated Additionally, the conversion efficiency of CZTSe-based photovoltaic

∗ Corresponding author at: Departamento de Física, FACI, Universidad de Tarapacá, Casilla 7D, Arica, Chile.
E-mail addresses: lperez@academicos.uta.cl (L.M. Pérez), e.feddi@um5r.ac.ma (E. Feddi).

https://doi.org/10.1016/j.solener.2023.111929
Received 16 March 2023; Received in revised form 15 July 2023; Accepted 1 August 2023
0038-092X/© 2023 International Solar Energy Society. Published by Elsevier Ltd. All rights reserved.