The paper presents the results of a study on the essential physical properties of armchair SiSn nanoribbon (SiSnNR) material, based on density functional theory (DFT) using the quantum simulation program VASP. Structural parameters are highlighted along with electronic and optical properties. The findings reveal that SiSnNR exhibits significant differences in bond lengths, bond angles, and buckling compared to SiNR and SnNR. SiSnNR demonstrates semiconducting properties, with a direct band gap width of approximately 0.3123Å calculated using GGA-PBE, increasing to 0.5892Å when using the hybrid HSE06 functional. The results indicate that Sn atoms primarily contribute to energy bands below the Fermi level, while Si atoms contribute more to higher energy levels. The study also highlights the overlap of py and pz orbitals, leading to sp2 and sp3 hybridization. In terms of optical properties, the energy range from 3 to 5eV is where SiSnNR exhibits the strongest light absorption. The largest number of electron-hole pairs is generated within the energy range of 8-10eV, resulting in intense optical absorption and transitions in this region.
Publication Information
Publisher
Thu Dau Mot University, Viet Nam
Editor-in-Chief
Assoc. Prof. Nguyen Van Hiep Thu Dau Mot University
Editorial Board
Assoc. Prof. Le Tuan Anh Thu Dau Mot University
PhD. Nguyen Quoc Cuong Thu Dau Mot University
PhD. Doan Ngoc Xuan Thu Dau Mot University
PhD. Nguyen Khoa Truong An Thu Dau Mot University
Assoc. Prof. Nguyen Thanh Binh Thu Dau Mot University
PhD. Le Thi Thuy Dung Thu Dau Mot University
PhD. Ngo Hong Diep Thu Dau Mot University
PhD. Nguyen Duc Dat Duc Ho Chi Minh City University of Industry and Trade
Assoc. Prof. Nguyen Van Duc Animal Husbandry Association of Vietnam
PhD. Nguyen Thi Nhat Hang Department of Education and Training of Binh Duong Province
PhD. Nguyen Thi Cam Le Vietnam Aviation Academy
PhD. Trần Hạnh Minh Phương Thu Dau Mot University
M.A. Pham Van Thinh Thu Dau Mot University
PhD. Nguyen Thi Lien Thuong Thu Dau Mot University