A theoretical study of the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions

• Published in: International journal of quantum chemistry Vol. 124; no. 6
• Main Authors: Ojeda‐Martínez, Miguel, Thirumuruganandham, Saravana Prakash, Baños, Alejandro Trejo, Figueroa, José Luis Cuevas
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15.03.2024; Wiley Subscription Services, Inc
• Subjects: Biocompatibility; Composition; Conduction bands; Density functional theory; Density of states; DFT; Electronic properties; Energy gap; Energy storage; Hydrogenation; Optoelectronics; PDOS, Si, C rich spherical QD, formation energy, energy gap; Quantum dots; SiC quantum dots; Silicon carbide
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.27361

Quantum dots have many potential applications in opto‐electronics, energy storage, catalysis, and medical diagnostics, silicon carbide quantum dots could be very attractive for many biological and technological applications due to their chemical inertness and biocompatibility, however, there are seldom theoretical studies that could boost the development of these applications. In this work, the electronic properties of hydrogenated spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions are investigated using density functional theory calculations. The quantum dots are modeled by removing atoms outside a sphere from an otherwise perfect SiC crystal, the surface dangling bonds are passivated with H atoms. Our results exhibit that the electronic properties of the SiC‐QD are strongly influenced by their composition and diameter size. The energy gap is always higher than that of the crystalline SiC, making these SiC QD's suitable for applications at harsh temperatures. The density of states and the energy levels show that the Si‐rich quantum dots had a higher density of states near the conduction band minimum, which indicates better conductivity. These results could be used to tune the electronicproperties of SiC quantum dots for optoelectronic applications. HOMO and LUMO, and pap versus diameter of spherical‐like SiC quantum dots with C‐rich and Si‐rich compositions with three different diameter: 4.84, 8.69 and 13.04 Å. The isosurface considered has an isovalue of 0.00014.