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
Honorary Editor-in-Chief and Chairman of the Editorial Board
Assoc. Prof. Nguyen Van Hiep
Deputy Editor-in-Chief
PhD. Trần Hạnh Minh Phương Thu Dau Mot University
Editorial Board
Prof. Tran Van Doan Fujen University, Taiwan
Prof. Zafar Uddin Ahmed Vietnam National University Ho Chi Minh City
Prof.Dr. Phillip G.Cerny The University of Manchester, United Kingdom
Prof. Ngo Van Le University of Social Sciences and Humanities (VNU-HCM)
Prof. Bui The Cuong Southern Institute of Social Sciences
Prof. Le Quang Tri Can Tho University
Assoc. Prof. Nguyen Van Duc Animal Husbandry Association of Vietnam
Assoc. Prof. Ted Yuchung Liu National Pingtung University, Taiwan
PhD. Anita Doraisami Economics Monash University, Australia
Prof. Dr. Andrew Seddon Asia Pacific University of Technology & innovation (APU)
Assoc. Prof. Le Tuan Anh Thu Dau Mot University
Prof. Abtar Darshan Singh Asia Pacific University, Malaysia
Prof.Dr. Ron W.Edwards The University of Melbourne, Australia
Assoc. Prof. Hoang Xuan Nien Thu Dau Mot University
PhD. Nguyen Duc Nghia Vietnam National University Ho Chi Minh City
PhD. Bao Dat Monash University (Australia)
PhD. Raqib Chowdhury Monash University (Australia)
PhD. Nguyen Hoang Tuan Thu Dau Mot University
PhD. Nguyen Thi Lien Thuong Thu Dau Mot University