Theoretical prediction of disulfide defects (S

• Tác giả: Svetlana G Kozlova, Maxim R Ryzhikov
• Ngôn ngữ: eng
• Ký hiệu phân loại: 333.822 Coal
• Thông tin xuất bản: Germany : Journal of molecular modeling , 2025
• Bộ sưu tập: NCBI
• ID: 15100

Tóm tắt

CONTEXT: Defects have a noticeable influence on many properties of two-dimensional materials. The controlled formation of defects can be used for fine-tuning the electronic and chemical properties of transition metal dichalcogenide monolayers. The formation of a new type of displacement defect on the molybdenum disulfide (MoS METHODS: The PBEsol density functional in the BAND2017 and VASP software packages was used for structural relaxation and NEB pathway calculations for the MoS