Debye-Waller Thermal Parameter of Crystalline Materials as a Determinant of their Properties in various Phases: An Overview

The semiconductor silicide β-FeSi2 has garnered significant attention due to its potential applications across photovoltaics, optoelectronics, and thermoelectric devices. The emergence of ε-FeSi during the synthesis of β-FeSi2 is a common phenomenon. The intricacies of the crystal structure and chemical bonds of β-FeSi2 and ε-FeSi are imperative for understanding their physical properties, yet these characteristics have not been thoroughly investigated. This study presents an in-depth examination of the temperature-dependent evolution of the crystal structures and chemical bonding of β-FeSi2 and ε-FeSi, utilizing high-resolution synchrotron powder X-ray diffraction and density functional theory calculations with Bader’s quantum theory of atoms in molecules. The research spans a temperature range from 117.2 to 771.2 K, during which the crystal structures exhibit significant stability with no evidence of structural collapse or phase transitions. In terms of chemical bonding, the Si–Si bonds in β-FeSi2 are typically covalent, while the Fe–Si bonds display a polar covalent character with partial ionicity. ε-FeSi exhibits a similar bonding motif with Fe–Si bonds being either covalent or polar covalent. In addition, large Debye temperatures and a marginal weakening of bond strength with rising temperatures elucidate the strong bonding interactions as an origin of good thermal stability.

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Debye-Waller Thermal Parameter of Crystalline Materials as a Determinant of their Properties in various Phases: An Overview

Cited by 3 publications

References 14 publications

Impact of copper doping in NiO thin films on their structure, morphology, and antibacterial activity against Escherichia Coli

Impact of copper doping in NiO thin films on their structure, morphology, and antibacterial activity against Escherichia Coli

The role of Al, Ba, and Cd dopant elements in tailoring the properties of c-axis oriented ZnO thin films

Crystal Structure and Chemical Bonding of β-FeSi₂ and ε-FeSi

Contact Info

Product

Resources

About

Debye-Waller Thermal Parameter of Crystalline Materials as a Determinant of their Properties in various Phases: An Overview

Cited by 3 publications

References 14 publications

Impact of copper doping in NiO thin films on their structure, morphology, and antibacterial activity against Escherichia Coli

Impact of copper doping in NiO thin films on their structure, morphology, and antibacterial activity against Escherichia Coli

The role of Al, Ba, and Cd dopant elements in tailoring the properties of c-axis oriented ZnO thin films

Crystal Structure and Chemical Bonding of β-FeSi2 and ε-FeSi

Contact Info

Product

Resources

About

Crystal Structure and Chemical Bonding of β-FeSi₂ and ε-FeSi