Computer Center, Far Eastern Branch of the Russian Academy of Sciences, Khabarovsk
A. N. Chibisov, Leading Researcher, Laboratory of Multiscale Computer Modeling of New Materials, Doctor of Physical and Mathematical Sciences, e-mail: andreichibisov@yandex.ru
S. S. Bulakh, Junior Researcher, Laboratory of Multiscale Computer Modeling of New Materials, e-mail: bulakh-svyatoslav@mail.ru

Indian Institute of Information Technology and Management, Gwalior, India
A. Srivastava, Advanced Materials Group, CNT Lab2, Candidate of Technical Sciences, Professor

Design of nanoelectronic quantum devices capable of accurately performing logical operations with a small number of errors and consuming little electrical energy is an important fundamental task. The creation of such computers will allow for development of quantum sensors sensitive to the detection of small electric and magnetic fields. The article presents the study of the atomic and electronic structure of two-dimensional monolayers of molybdenum disulfide MoS₂. The creation of a sulfur vacancy in MoS₂ monolayers leads to the induction of electronic distortion in the atomic structure, which causes changes in the electronic and electrical properties of such a material. Using theoretical calculation methods, within the framework of the density functional theory DFT and the pseudopotential method, the analysis of changes in the band structure, changes in the band gap and the shift of the Fermi level caused by the formation of a defect in the molybdenum disulfide monolayer is performed. The effect of a sulfur vacancy on the change in the effective mass of the main charge carriers in the system (electrons and holes) with and without the formation of a sulfur vacancy is also considered. The obtained results show that a sulfur vacancy causes significant changes in the electronic structure, in the distribution of the charge density and electrostatic potential of molybdenum disulfide. The analysis of these properties will allow to draw conclusions and develop recommendations for the potential use of MoS₂ in the development of new quantum materials. These ideas are crucial for a detailed understanding of defect engineering in two-dimensional materials, which has promising implications for their use in next-generation electronic and quantum devices.
The work was carried out using the infrastructure of the Center for Collective Use “High-Performance Computing and Big Data” (CCU “Informatics”) of the FRC CSC RAS (Moscow) and the CCU “Data Center FEB RAS”.

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