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- First authors: Hafiza Sumaira Waheed
- Corresponding authors: Hamid Ullah, Young-Han Shin
- Whole authors: Hafiza Sumaira Waheed, Mazia Asghar, Hafiz Saeed Ahmad, Tasawar Abbas, Hamid Ullah, Roshan Ali, Muhammad Junaid Iqbal Khan, Muhammad Waqas Iqbal, Young-Han Shin, Muhammad Sheraz Khan, Riadh Neffati
- Authors from M3L: Hamid Ullah, Young-Han Shin
The optoelectronic properties and device absorption efficiencies of MoSO and MoSSe Janus monolayer have been investigated using the first-principles calculations. It is revealed that the MoSO and MoSSe possess a semiconducting behavior with a bandgap of 1.61 eV (indirect) and 2.00 eV (direct), which is ideal for effective light absorption. The device absorption efficiency of the MoSO and MoSSe family has been calculated for the first time and it is found that this family has strongest absorption (90%) ranging from infrared to ultraviolet region of the light spectrum. Furthermore, they are an ideal contender for the top cell in tandem design due to their broader bandgap and high device absorption efficiency. This family also keeps a suitable band edge alignment with the water redox potentials. Thus, strong absorption efficiency and desirable photocatalytic property for splitting water make MoSO and MoSSe an efficient candidate for optoelectronic devices, photocatalysis, and solar cell applications.
