Microhardness, Young’s and Shear Modulus in Tetrahedrally Bonded Novel II-Oxides and III-Nitrides

Direct wide-bandgap III-Ns and II-Os have recently gained considerable attention due to their unique electrical and chemical properties. These novel semiconductors are being explored to design short-wavelength light-emitting diodes, sensors/biosensors, photodetectors for integration into flexible transparent nanoelectronics/photonics to achieve high-power radio-frequency modules, and heat-resistant optical switches for communication networks. Knowledge of the elastic constants structural and mechanical properties has played crucial roles both in the basic understanding and assessing materials’ use in thermal management applications. In the absence of experimental structural, elastic constants, and mechanical traits, many theoretical simulations have yielded inconsistent results. This work aims to investigate the basic characteristics of tetrahedrally coordinated, partially ionic BeO, MgO, ZnO, and CdO, and partially covalent BN, AlN, GaN, and InN materials. By incorporating a bond-orbital and a valance force field model, we have reported comparative results of our systematic calculations for the bond length d, bond polarity αP, covalency αC, bulk modulus B, elastic stiffness C(=c11−c122), bond-stretching α and bond-bending β force constants, Kleinmann’s internal displacement ζ, and Born’s transverse effective charge eT*. Correlations between C/B, β/α, c12c11, ζ, and αC revealed valuable trends of structural, elastic, and bonding characteristics. The study noticed AlN and GaN (MgO and ZnO) showing nearly comparable features, while BN (BeO) is much harder compared to InN (CdO) material, with drastically softer bonding. Calculations of microhardness H, shear modulus G, and Young’s modulus Y have predicted BN (BeO) satisfying a criterion of super hardness. III-Ns (II-Os) could be vital in electronics, aerospace, defense, nuclear reactors, and automotive industries, providing integrity and performance at high temperature in high-power applications, ranging from heat sinks to electronic substrates to insulators in high-power devices.