First-principles calculation to investigate the viability of Cu-doped MoS2 for terahertz photodetection

• 主要作者: Ducut, Melsa Rose D.
• 格式: text
• 語言: English
• 出版: Animo Repository 2025
• 主題: Molybdenum disulfide; Terahertz technology; Physics
• 在線閱讀: https://animorepository.dlsu.edu.ph/etdd_physics/9; https://animorepository.dlsu.edu.ph/context/etdd_physics/article/1010/viewcontent/2025_Ducut_First_principles_calculation_to_investigate_the_viability_of_Cu_d.pdf

First-principles calculations were conducted using Quantum Espresso to investigate the effect of doping monolayer molybdenum disulfide (MoS2) with Cu on its structural, electronic, and optical properties. A 5×5 supercell was assembled with a total of 75 atoms. In the case of the pristine MoS2, there...