Open Access

ARTICLE

Engineered 2D PbX (X = S, Se, Te) Monochalcogenides: Pressure-Tuned Optoelectronic Properties for Deep-Space Photovoltaics

M. Tariq^1,2,*, R. Ahmed^1,2, S. A. Tahir¹, B. U. Haq³, F. K. Butt⁴, M. W. Majeed¹, A. Hussain¹

1 NRPU Lab, Centre for High Energy Physics, University of the Punjab Quaid-e-Azam Campus, University of the Punjab Lahore, Lahore, 54590, Pakistan
2 Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, Johor Bahru, 81310, Malaysia
3 Department of Mechanical Engineering, College of Engineering, Prince Mohammad Bin Fahd University, Alkhobar, 31952, Saudi Arabia
4 Department of Physics, Division of Science and Technology, University of Education Lahore, Lahore, 54770, Pakistan

* Corresponding Authors: M. Tariq. Email: or

Chalcogenide Letters 2025, 22(12), 1067-1079. https://doi.org/10.15251/CL.2025.2212.1067

Accepted 13 October 2025; Issue published 11 December 2025

Abstract

The two-dimensional IV-monochalcogenides, such as lead sulfide (PbS), lead selenide (PbSe), and lead telluride (PbTe), represent a promising class of materials known for their remarkable optoelectronic properties. The calculated binding energies for the puckered phase were –4.25 eV for PbS, –4.20 eV for PbSe, and –3.02 eV for PbTe, indicating strong stability in PbS and PbSe compared to PbTe. The electronic analysis showed that PbS exhibited a band gap of 1.01 eV, while PbSe had a slightly lower band gap of 0.70 eV. Under applied pressure, both materials demonstrated an increase in band gap, rising to 1.90 eV for PbS and 1.32 eV for PbSe, suggesting enhanced semiconducting behavior. In contrast, PbTe displayed non-monotonic behavior in its band gap variation with pressure, reflecting its complex electronic structure. Overall, PbS showed excellent potential for boosting solar cell efficiency, while PbSe confirmed its promise for advanced photovoltaic device applications.

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