Electronic and optical properties of Be, Ca, Ba and Eu adsorbed on β-Si3N4 (2 0 0) surface based on first-principles calculations. (15th June 2023)

• Record Type: Journal Article
• Authors: Zhu, Xiaotong; Li, Tongyang; Wu, Jing; Wang, Lujie; Yu, Yuan; Tang, Huaguo; Qiao, Zhuhui; Zhang, Shengxiao
• Is Part Of: Materials science in semiconductor processing. Volume 160(2023)
• Publication Date: 2023-06-15
• Subjects: First-principles calculations -- Surface adsorption -- Electronic structures -- Optical properties; Semiconductors -- Periodicals; Integrated circuits -- Materials -- Periodicals; Semiconducteurs -- Périodiques; Circuits intégrés -- Matériaux -- Périodiques; Electronic journals; 621.38152
• DOI: 10.1016/j.mssp.2023.107406
• Languages: English
• ISSNs: 1369-8001

Abstract

Abstract: In this work, we have calculated the geometric structure, as well as the electronic and optical properties of Be, Ca, Ba, and Eu adsorption systems by first-principles calculations based on density functional theory. First, the adsorption energy was calculated to verify the stability of the optimized adsorption systems. In addition, the PBE and PBE-TS functions are used for comparison the calculations of Be and Ca adsorption systems. Secondly, the band gap variation of the adsorption system was analyzed by the density of states, and the charge transfer and the properties of chemical bonding properties were investigated by the charge density difference and the Mulliken population. Finally, the optical properties of the adsorbed β-Si3 N4 (2 0 0) surface were investigated in terms of the dielectric function, absorption spectrum, and reflection spectrum. The lower adsorption energies indicate the superior structural stability of these adsorption systems and the negative adsorption energy of the Eu adsorption system is characteristic of chemisorption. It also exhibits semi-metallic properties and enhances the absorption of visible light. The static dielectric function of these systems decreased after adsorption. The peaks of the absorption and reflection spectra are red-shifted. Graphical abstract: Image 1 Highlights: For Be and Ca adsorption systems, the calculated results obtained by PBE-TS is similar to those obtained by PBE. Be, Ca and Ba adsorption systems show semiconductor properties, while Eu reflects semi-metallic properties. The optical properties of adsorption systems are red-shifted, compared to pure β-Si3 N4 (2 0 0) surfaces. There is potential for color development in the Eu adsorption system.