ZrSe2-HfSe2 lateral heterostructures: stability, fundamental properties, and interline defects

• Published in: Applied physics. A, Materials science & processing Vol. 129; no. 4
• Main Authors: Van On, Vo, Thuy, Huynh Thi Phuong, Van Ngoc, Hoang, Guerrero-Sanchez, J., Hoat, D. M.
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.04.2023; Springer Nature B.V
• Subjects: Absorptivity; Antisite defects; Applied physics; Characterization and Evaluation of Materials; Charge transfer; Chemical bonds; Condensed Matter Physics; Design defects; Dispersion curve analysis; Dynamic stability; Electromagnetic absorption; Energy gap; First principles; Hafnium; Heterostructures; Lateral stability; Machines; Magnetic properties; Magnetic semiconductors; Manufacturing; Materials science; Molecular dynamics; Nanotechnology; Optical and Electronic Materials; Optoelectronics; Physics; Physics and Astronomy; Processes; Stability augmentation; Surfaces and Interfaces; Thin Films; Two dimensional materials; Zirconium; Lateral heterostructures; Interline defects; Electronic properties; Transition metal dichalcogenides; First-principles; Magnetic properties
• ISSN: 0947-8396; 1432-0630
• DOI: 10.1007/s00339-023-06522-3

Lateral heterostructures have created new architecture design of two-dimensional (2D) materials. In this work, ZrSe 2 and HfSe 2 monolayers, and their lateral heterostructure are explored using first-principles calculations based on the projector-augmented wave (PAW) method. Materials’ stability is examined through phonon dispersion curves and ab initio molecular dynamic (AIMD) simulations. Density of states, electron localization function, and Bader charge analysis indicate the charge transfer from Zr and Hf atoms to Se atoms. Consequently, the chemical bonds are predominantly ionic. Electronic band structures assert their relative wide-gap semiconductor character with energy gaps between 1.17 and 1.26 eV. The studied 2D materials exhibit good light absorption from visible to ultraviolet regime with large absorption coefficient up to 19.45 (10 4 /cm). In addition, interline defects, including vacancies and antisites, are also examined. It has been found that Zr and Hf single vacancies magnetize significantly the lateral heterostructures, and weaker magnetization is also observed with a Se single vacancy at Zr side. Magnetic properties appear as a result of the considerable modification of the charge transfer in the outermost orbital (Zr-4 d , Hf-5 d , and Se-4 p ). Meanwhile, the non-magnetic semiconductor nature is preserved upon creating a Se single vacancy at Hf-size and antisite defects. Results presented herein introduce new lateral heterostructures as prospective candidates for optoelectronic applications and clarify new features induced by the interline defects, which frequently appear during the synthesis in experiments.