Evolution of structural and electronic properties standardized description in rhenium disulfide at the bulk-monolayer transition

Aleksey Baglov; Liudmila Khoroshko; Anastasiya Zhoidzik; Mengge Dong; Qunhong Weng; Mohsin Kazi; Mayeen Uddin Khandaker; Mohammad Aminul Islam; Zaira Zaman Chowdhury; M I Sayyed; Sergei Trukhanov; Daria Tishkevich; Alex Trukhanov

doi:10.1016/j.heliyon.2024.e28646

Evolution of structural and electronic properties standardized description in rhenium disulfide at the bulk-monolayer transition

Heliyon. 2024 Mar 26;10(7):e28646. doi: 10.1016/j.heliyon.2024.e28646. eCollection 2024 Apr 15.

Authors

Aleksey Baglov^{1

2}, Liudmila Khoroshko^{1

2}, Anastasiya Zhoidzik¹, Mengge Dong^{3

4}, Qunhong Weng⁵, Mohsin Kazi⁶, Mayeen Uddin Khandaker^{7

8}, Mohammad Aminul Islam⁹, Zaira Zaman Chowdhury¹⁰, M I Sayyed¹¹, Sergei Trukhanov¹², Daria Tishkevich¹², Alex Trukhanov¹²

Affiliations

¹ Belarusian State University, Faculty of Physics, 4 Nezavisimosti Av., Minsk, 220030, Belarus.
² Belarusian State University of Informatics and Radioelectronics, P. Browka 6, Minsk, 220013, Belarus.
³ Department of Resources and Environment, School of Metallurgy, Northeastern University, Liaoning Province, Shenyang, 110819, PR China.
⁴ Department of Civil and Environmental Engineering, The Hong Kong Polytechnic University, Hong Kong SAR.
⁵ College of Materials Science and Engineering, Hunan University, 2 Lushan S Rd, Changsha 410082, PR China.
⁶ Department of Pharmaceutics, College of Pharmacy, POBOX- 2457, King Saud University, Riyadh-11451, Saudi Arabia.
⁷ Applied Physics and Radiation Technologies Group, CCDCU, School of Engineering and Technology, Sunway University, Bandar Sunway 47500, Selangor, Malaysia.
⁸ Faculty of Graduate Studies, Daffodil International University, Daffodil Smart City, Birulia, Savar, Dhaka 1216, Bangladesh.
⁹ Department of Electrical Engineering, Faculty of Engineering, Universiti Malaya, Jalan Universiti, 50603 Kuala Lumpur, Malaysia.
¹⁰ Nanotechnology and Catalysis Research Center, Institute of Advanced Studies, University of Malaya, 50603 Kuala Lumpur, Malaysia.
¹¹ Department of Physics, Faculty of Science, Isra University, 1162 Amman, Jordan.
¹² SSPA "Scientific-Practical Materials Research Centre of NAS of Belarus", Minsk, 220072, Belarus.

Abstract

The structural and electronic properties of ReS₂ different forms - three-dimensional bulk and two-dimensional monolayer - were studied within density functional theory and pseudopotentials. A method for standardizing the description of bulk unit cells and "artificial" slab unit cells for DFT research has been proposed. The preference of this method for studying zone dispersion has been shown. The influence of the vacuum layer thickness on specified special high-symmetry points is discussed. Electron band dispersion in both classical 3D Brillouin zones and transition to 2D Brillouin zones in the proposed two-dimensional approach using the Niggli form of the unit cell was compared. The proposed two-dimensional approach is preferable for low-symmetry layered crystals such as ReS₂. It was established that the bulk ReS₂ is a direct gap semiconductor (band gap of 1.20 eV), with the direct transition lying in the X point of the first Brillouin zone, and it is in good agreement with published experimental data. The reduction in material dimension from bulk to monolayer was conducted with an increasing band gap up to 1.45 eV, with a moving direct transition towards the Brillouin zone center. The monolayer of ReS₂ is a direct-gap semiconductor in a wide range of temperatures, excluding only a narrow range at low temperatures, where it comes as a quasi-direct gap semiconductor. The transition, situated directly in the Γ-point, lies 3.3 meV below the first direct transition located near this point. The electronic density of states of ReS₂ in the bulk and monolayer cases of ReS₂ were analyzed. The molecular orbitals were built for both types of ReS₂ structures as well as the electron difference density maps. For all types of ReS₂ structures, an analysis of populations according to Mulliken and Voronoi was carried out. All calculated data is discussed in the context of weak quantum confinement in the 2D case.

Keywords: Density functional theory; Density of states; Monolayer; Pseudopotential theory; Rhenium disulfide; Slab; electronic density; electronic structure; molecular orbitals.