Abstract
A First-principles study was accomplish to examine the various characteristics of 2-D hetero-junction layer structure Molybdenum disulfide (MoS2) material such as structural, electronic, and optical properties through variation of external static pressure 0–100 GPa with a 4-steps escalations such as 0, 50, 75 100 GPa. Scheming bandgap tuning by the external static pressure engineering of 2-D layered MoS2 is a relatively new approach for tailoring different properties. The bandgap of MoS2 is found to be decreasing from 1.65 to 0.0 eV with increased external static pressure from 0 to 100 GPa. By increasing the external static pressure in MoS2 extra gamma states are produced into an energy band gap (Eg). The bandgap nature originated indirect moreover bandgap represented that material is an eminent semiconductor. MoS2 is a proficient photo-catalysis have a large surface area for light absorption and decreases the electron–hole pairs recombination rate and increases the charge transport. A significant decrement is found in the reflectivity due to the decrement in the bandgap. It is also examined that increment in energy adsorption peaks at 0 to 35 eV furthermore optical conductivity peaks shifts at larger energy band through increment the static pressure engineering. The optical properties significantly increased by the decrement of Eg. MoS2 has high energy absorption, optical conductivity, and refractive index and is an appropriate material for photocatalytic applications.
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The data that support the findings of this study are available from the corresponding author upon reasonable request.
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Acknowledgements
The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Large Groups Project under grant number (L.R.G.P2/74/44). This research was funded by the Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R1), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.
Funding
The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Large Groups Project under grant number (L.R.G.P2/74/44). This research was funded by the Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2023R1), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.
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MHJ designed the computational model framework and analyzed the data. MHJ performed the all calculations and wrote the first draft manuscript. MABA suggested a computational model framework, and MSbR, TA, AB commented on the manuscript and review it.
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Jameel, M.H., Roslan, M.S.b., Agam, M.A.B. et al. Effect of external static pressure on structural, electronic, and optical properties of 2-D hetero-junction MoS2 for a photocatalytic applications: A DFT study. Opt Quant Electron 55, 619 (2023). https://doi.org/10.1007/s11082-023-04853-2
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DOI: https://doi.org/10.1007/s11082-023-04853-2