English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

In the present study, the structural and hitherto uninvestigated mechanical(elastic stiffness constants, machinability index, Cauchy pressure, anisotropyindices, brittleness/ductility, Poissons ratio), electronic, optical, andthermodynamic properties of novel boron-rich compounds B6X (X = S, Se) havebeen explored using density functional theory. The estimated structural latticeparameters were consistent with the prior report. The mechanical and dynamicalstability of these compounds have been established theoretically. The materialsare brittle in nature and elastically anisotropic. The value of fracturetoughness, KIC for the B6S and B6Se are ~ 2.07 MPam0.5, evaluating theresistance to limit the crack propagation inside the materials. Both B6S andB6Se compounds possess high hardness values in the range 31-35 GPa, and havethe potential to be prominent members of the class of hard compounds. Strongcovalent bonding and sharp peak at low energy below the Fermi level confirmedby partial density of states (PDOS) resulted in the high hardness. The profileof band structure, as well as DOS, assesses the indirect semiconducting natureof the titled compounds. The comparatively high value of Debye temperature({\Theta}D), minimum thermal conductivity (Kmin), lattice thermal conductivity(kph), low thermal expansion coefficient, and low density suggest that bothboron-rich chalcogenides might be used as thermal management materials. Largeabsorption capacities in the mid ultraviolet region (3.2-15 eV) of the studiedmaterials and low reflectivity (~16 %) are significantly noted. Such favorablefeatures give promise to the compounds under investigation to be used in UVsurface-disinfection devices as well as medical sterilizer equipmentapplications. Excellent correlations are found among all the studied physicalproperties of these compounds.

journal of applied physics

Origin of high hardness and optoelectronic and thermo-physical  properties of boron-rich compounds B6X (X = S, Se): a comprehensive study via  DFT approach