Abstract
The atomic environments of two chalcogenide glasses, with compositions GeSe4In10 and GeSe4In15, were studied via Reverse Monte Carlo and Density Functional Theory. Indium content demoted Ge–Se bonding in favor of Se-In while the contribution of Se–Se in the first coordination shell order was faint. Upon transition to the richer In glass, there was formation of rich Ge-centered clusters at radial distances further than 4 Å from the RMC box center, which was taken to signify a reduction of Ge–Se interactions. Cluster coordination by Se promoted stability while, very conclusively, In coordination lowered cluster stability by intervening in the Ge–Se and Se–Se networks.
Highlights
Original interest in the Ge–Se matrix stems from its popularity in the synthesis of semiconducting materials and, in turn, investigation of electron transport in disordered Ge–Se systems is actively pursued [1,2]
It has previously been suggested that a stable vitreous state in chalcogenide glasses can be obtained only if enough lone-pair electrons exist in the structure of the chalcogenide system [12] and that the cation in the chalcogenide glasses may interact with the lone-pair electrons of a bridging chalcogen atom and influence the glass forming ability
The samples were quenched in a mixture of ice and water and total scattering datasets were obtained by X-Ray (XRD) and Extended X-Ray Absorption Fine Structure (EXAFS)
Summary
Original interest in the Ge–Se matrix stems from its popularity in the synthesis of semiconducting materials and, in turn, investigation of electron transport in disordered Ge–Se systems is actively pursued [1,2]. The addition of a third component in Ge–Se-based glasses has raised interest regarding the system’s structure [3,4] in applications such as amorphous chalcogenide membranes and ion selective. Ge–Se matrix are of particular importance in applications: the material’s optical band gap [1,6]. (for example, Ge–Se vibrational spectroscopy [7] has revealed the instrumental role of the system’s band gap on the electrical properties of Ge–Se based semiconductors) and the effect of alloying additions in the Ge–Se matrix. For In content up to 10 at%, the ternary material’s optical band gap is unaffected while its electrical activation energy is greatly affected [10], the role of the solute is not settled. Most of the charged additives introduced into chalcogenide matrices tend to occupy the lowest-energy configuration (i.e., they satisfy the 8-N rule) [10] they do not perturb the equilibrium between acceptor and donor defects and they do not substantially affect the material’s physical properties
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