Alfurhud Saber, Schwingenschlögl Udo
Physics Department, College of Science, Jouf University, P.O. Box 2014, Sakaka, Saudi Arabia.
Physical Science and Engineering Division (PSE), King Abdullah University of Science and Technology (KAUST), 23955-6900, Thuwal, Saudi Arabia.
Sci Rep. 2025 Apr 28;15(1):14863. doi: 10.1038/s41598-025-97350-3.
Janus transition metal dichalcogenide bilayers are investigated as potential solar cell materials by first-principles calculations to identify candidates with direct band gap and type-II band alignment. The effects of the interface stacking and interface composition are explored. 11 out of the 20 examined bilayers show promising features and therefore are characterized in terms of the charge transfer, absorption spectrum, and power conversion efficiency.
通过第一性原理计算研究了Janus过渡金属二硫属化物双层作为潜在太阳能电池材料,以识别具有直接带隙和II型能带排列的候选材料。探讨了界面堆叠和界面组成的影响。在所研究的20种双层中,有11种显示出有前景的特性,因此对其进行了电荷转移、吸收光谱和功率转换效率方面的表征。