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Janus MoSO and MoSSe Monolayers: A Promising Material for Solar Cells and Photocatalytic Applications
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-09-06 , DOI: 10.1002/pssb.202200267 Hafiza Sumaira Waheed 1 , Mazia Asghar 1 , Hafiz Saeed Ahmad 1 , Tasawar Abbas 1 , Hamid Ullah 1 , Roshan Ali 2 , Muhammad Junaid Iqbal Khan 3 , Muhammad Waqas Iqbal 1 , Young-Han Shin 4 , Muhammad Sheraz Khan 5 , R. Neffati 6
Physica Status Solidi (B) - Basic Solid State Physics ( IF 1.5 ) Pub Date : 2022-09-06 , DOI: 10.1002/pssb.202200267 Hafiza Sumaira Waheed 1 , Mazia Asghar 1 , Hafiz Saeed Ahmad 1 , Tasawar Abbas 1 , Hamid Ullah 1 , Roshan Ali 2 , Muhammad Junaid Iqbal Khan 3 , Muhammad Waqas Iqbal 1 , Young-Han Shin 4 , Muhammad Sheraz Khan 5 , R. Neffati 6
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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.
中文翻译：
Janus MoSO 和 MoSSe 单层：用于太阳能电池和光催化应用的有前途的材料
已经使用第一性原理计算研究了 MoSO 和 MoSSe Janus 单层的光电特性和器件吸收效率。据透露，MoSO 和 MoSSe 具有半导体行为，带隙为 1.61 eV（间接）和 2.00 eV（直接），这是有效光吸收的理想选择。首次计算了 MoSO 和 MoSSe 系列的器件吸收效率，发现该系列在光谱的红外到紫外区域范围内具有最强吸收 (90%)。此外，由于它们具有更宽的带隙和高器件吸收效率，它们是串联设计中顶级电池的理想竞争者。该家族还与水氧化还原电势保持合适的带边对齐。因此，
更新日期：2022-09-06
中文翻译：
Janus MoSO 和 MoSSe 单层：用于太阳能电池和光催化应用的有前途的材料
已经使用第一性原理计算研究了 MoSO 和 MoSSe Janus 单层的光电特性和器件吸收效率。据透露，MoSO 和 MoSSe 具有半导体行为，带隙为 1.61 eV（间接）和 2.00 eV（直接），这是有效光吸收的理想选择。首次计算了 MoSO 和 MoSSe 系列的器件吸收效率，发现该系列在光谱的红外到紫外区域范围内具有最强吸收 (90%)。此外，由于它们具有更宽的带隙和高器件吸收效率，它们是串联设计中顶级电池的理想竞争者。该家族还与水氧化还原电势保持合适的带边对齐。因此，
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