DataVXChalcogenide LettersPaper
journal article·2025-12-15Open access

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

NRPU Lab, Centre for High Energy Physics, University of the Punjab Quaid-e-Azam Campus, University of the Punjab Lahore, Lahore, 54590, Pakistan, M. Tariq, R. Ahmed, NRPU Lab, Centre for High Energy Physics, University of the Punjab Quaid-e-Azam Campus, University of the Punjab Lahore, Lahore, 54590, Pakistan, S. A. Tahir, NRPU Lab, Centre for High Energy Physics, University of the Punjab Quaid-e-Azam Campus, University of the Punjab Lahore, Lahore, 54590, Pakistan, B. U. Haq, Department of Mechanical Engineering, College of Engineering, Prince Mohammad Bin Fahd University, Alkhobar, 31952, Saudi Arabia, F. K. Butt, Department of Physics, Division of Science and Technology, University of Education Lahore, Lahore, 54770, Pakistan, M. W. Majeed, NRPU Lab, Centre for High Energy Physics, University of the Punjab Quaid-e-Azam Campus, University of the Punjab Lahore, Lahore, 54590, Pakistan, A. Hussain, NRPU Lab, Centre for High Energy Physics, University of the Punjab Quaid-e-Azam Campus, University of the Punjab Lahore, Lahore, 54590, Pakistan

Chalcogenide Letters· Volume 22· Issue 12
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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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Research context

Electronic materials

OpenAlex topics: 2D Materials and Applications · Quantum Dots Synthesis And Properties · Nanowire Synthesis and Applications

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