Electronic, mechanical and piezoelectric properties of glass-like complex Na2Si1-xGexO3 (x=0.0, 0.25, 0.50, 0.75, 1.0)

Author(s)

Zosiamliana, R. ; Chettri, B. ; Fabris, G. S. L. ; Sambrano, J. R. ; Abdullaev, Sherzod ; Abdurakhmanov, G. ; Rai, D. P.

• Document type: Journal article
• Source: RSC ADVANCES; v. 12, n. 42, p. 13-pg., 2022-09-22.

Abstract

Motivated by our previous work on pristine Na2SiO3, we proceeded with calculations on the structural, electronic, mechanical and piezoelectric properties of complex glass-like Na2Si1-xGexO3 (x = 0.0, 0.25, 0.50, 0.75, 1.0) by using density functional theory (DFT). Interestingly, the optimized bond lengths and bond angles of Na2SiO3 and Na2GeO3 resemble each other with high similarity. On doping we report the negative formation energy and feasibility of transition of Na2SiO3 -> Na2GeO3 while the structural symmetry is preserved. Analyzing the electronic profile, we have observed a reduced band gap on increasing x = Ge concentration at Si-sites. All the systems are indirect band gap (Z-Gamma) semiconductors. The studied systems have shown mechanical stabilities by satisfying the Born criteria for mechanical stability. The calculated results have shown highly anisotropic behaviour and high melting temperature, which are a signature of glass materials. The piezoelectric tensor (both direct and converse) is computed. The results thus obtained predict that the systems under investigation are potential piezoelectric materials for energy harvesting. (AU)

• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants