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Performance enhancement of a planar perovskite solar cell with a PCE of 19.29% utilizing MoS\(_2\) 2D material as a hole transport layer: a computational study

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Abstract

In recent years, there has been an exponential rush toward the optimization of solar cell (SC) performance utilizing novel materials. Overcoming the previous drawbacks of the SCs became possible through the special merits of the new materials, considering their high carrier mobility, environmental stability, and fabrication compatibility. In this study, two solar cell structures with Cs\(\varvec{_2}\)TiBr\(\varvec{_6}\) metal halide perovskite (PVK) as an absorber layer are proposed and compared. The proposed device structures utilize molybdenum disulfide (MoS\(\varvec{_2}\)), a 2D material with a thickness of 100 nm as a hole transport layer (HTL). (MoS\(\varvec{_2}\)) offers several useful properties such as high carrier mobility and great chemical and thermal stability. As a comparative result, two SC structures, TiO\(\varvec{_2}\)/Cs\(\varvec{_2}\)TiBr\(\varvec{_6}\)/MoS\(\varvec{_2}\)/PEDOT:PSS and TiO\(\varvec{_2}\)/Cs\(\varvec{_2}\)TiBr\(\varvec{_6}\)/MoS\(\varvec{_2}\), were investigated. The Solar Cell Capacitance Simulator in One Dimension (SCAPS-1D) is utilized to perform numerical simulations of the proposed SC structures. The simulation results indicate a power conversion efficiency (PCE) of 18.39% and 19.29% for the structure in the presence and absence of the PEDOT:PSS layer, respectively. This study investigated factors concerning absorber layer thickness, trap density, doping density, temperature, series resistance, and shunt resistance. Furthermore, the simulation results thoroughly scrutinized the nature of phenomena influencing the short-circuit current density (J\(\varvec{_{sc}}\)), open circuit voltage (V\(\varvec{_{oc}}\)), fill factor (FF), and PCE. The power conversion efficiency of the structure with an optimum 357.9-nm-thick absorber layer with only MoS\(\varvec{_2}\) as the HTL was 19.77%, while the device with a hybrid HTL has 18.78% efficiency.

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Data availability

The data that support the findings of this study are available in this paper and on a request from the corresponding author.

Abbreviations

\(N_A\) :

Acceptor doping density

\(N_D\) :

Donor doping density

\(\epsilon _r\) :

Relative permittivity

\(\chi _e\) :

Electron affinity

\(E_g\) :

Bandgap

\(\mu _n\) :

Electron mobility

\(\mu _p\) :

Hole mobility

\(N_C\) :

Conduction band density of states

\(N_V\) :

Valence band density of states

\(N_t\) :

Trap density

\(V_{th, e}\) :

Electron thermal velocity

\(V_{th,h}\) :

Hole thermal velocity

\(\psi \) :

Electrostatic potential

\(\rho _{def}\) :

Charge defect density

\(J_n\) :

Electron current density

\(J_p\) :

Hole current density

G :

Generation rate

R\(_n\) :

Recombination rate of electrons

R\(_p\) :

Recombination rate of holes

\(D_n\) :

Diffusion coefficient of electrons

\(D_p\) :

Diffusion coefficient of holes

\(\alpha \) :

Absorption coefficient

\(\phi _0\) :

Incident flux of photons

\(J_{SC}\) :

Short circuit current density

\(V_{OC}\) :

Open circuit voltage

SC :

Solar cell

PVK :

Perovskite

PCE :

Power conversion efficiency

FF :

Fill factor

ETL :

Electron transport layer

HTL :

Hole transport layer

PEDOT : PSS :

Poly(3,4-ethylenedioxythiophene) polystyrene sulfonate

P3HT :

Poly(3-hexylthiophene)

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Acknowledgements

The authors would like to express their gratitude to Dr. Marc Burgelman and his colleagues at the Department of Electronics and Information Systems, University of Gent, Belgium for allowing us to conduct research through the SCAPS-1D program.

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Authors and Affiliations

  1. School of Electrical and Computer Engineering, College of Engineering, University of Tehran, North Kargar St, Tehran, 1439957131, Iran

    Ali Mahjoory, Kianoosh Karimi, Razieh Teimouri & Mohammadreza Kolahdouz

  2. Institute of Nanoscience and Nanotechnology, Sharif University of Technology, Azadi St, Tehran, 14588-89694, Iran

    Raheleh Mohammadpour

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Mahjoory, A., Karimi, K., Teimouri, R. et al. Performance enhancement of a planar perovskite solar cell with a PCE of 19.29% utilizing MoS\(_2\) 2D material as a hole transport layer: a computational study. J Nanopart Res 26, 46 (2024). https://doi.org/10.1007/s11051-024-05933-4

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