Cation‐interlinking network cluster approach in application to extended defects in covalent‐bonded glassy semiconductors

Abstract

A principally new cation‐interlinking network cluster approach (CINCA) was proposed to describe different types of glass‐forming structural units in network covalent‐bonded solids like to chalcogenide vitreous semiconductors. Within this approach, two (or three) interconnected cation‐centered polyhedra form more stretched structural fragments conditionally named atomic clusters, reflecting in such a way whole backbone of covalent‐bonded semiconductor multiply duplicated in a space. The probability of possible atomic clusters is estimated with numerical parameter giving average formation energy in respect to the number of atoms involved in the cluster and average coordination number. This approach was probed at the example of regular network clusters based on AsS3/2 pyramids mutually‐interconnected through bridge ‐S‐ atom contrasted with irregular double‐bond‐based quasi‐tetrahedral structural S = AsS3 defects within binary As‐S system. The corresponding mathematical calculations confirming a preference of regularly‐linked structural units over irregular ones was performed using HyperChem 7.5 program. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Topology and chemical order in As Ge Se1−2 glasses: A high-resolution X-ray photoelectron spectroscopy study

“…Approximately same A values for the moieties in XPS 3d core level spectra of As and Ge in x = 0.09 sample (Tables 2, 3) responsible for metal-metal bonds just add an argument in favor of the assumption made. Using Cation Interlinking Network Cluster Approach (CINCA) developed recently [31] it is possible to estimate the probability of As-As, Ge-Ge or As-Ge bonds formation. Fig.…”

Pseudo‐self‐organized topological phases in glassy selenides for IR photonics

“…1a). After geometrical optimization and single point calculation, the NFC-forming energy was corrected on these H atoms according to a procedure developed elsewhere [23]. Finally, this energy was normalized to single AsSe 3/2 pyramid or GeSe 4/2 tetrahedron.…”

Radiation-induced bond switching in chalcogenide semiconductor glasses from first-principles quantum-chemical calculations: On the role of dipole-type charged coordination defects

“…This is because of cluster formation energies for regular CS-configurations are essentially better than ES units [22,25,32]. It means that above conclusions on impossibility of VAP-d formation in As-and Ge-based ChSG are also valid for CS structural configurations.…”

“…The tested network-forming clusters were examined in terms of the CINCA [22,[25][26][27]. For calculation purposes, the dangling bonds of outer S atoms in the examined clusters were terminated by hydrogen H atoms to form self-consistent molecular configuration (this procedure is most suitable and often used [28], since H atoms possess negligible bonding energy in similar covalent linked structures).…”