Effect of Vacancy Concentration on Elastic and Electronic Properties of InAs and GaAs: Towards Defected Structures of Nanoobjects

Abstract

This paper pertains to elastic properties of InAs and GaAs semiconducting crystals containing various amounts of vacancies--the relevant issue in the case of nanostructured electronic materials. The linear relationship between elastic constants and point defects concentration deduced from our classical molecular dynamic and ab initio calculations, confirms that an increasing vacancy content results in a decrease of pertinent elastic parameters, namely the crystal elastic stiffness-tensor components, the effect called herein "the softening of material" for simplicity. The pseudo-potential-based approach provides us results compatible with the available experimental data, while the alternatively used empirical potentials failed to account for different kind of vacancies on the elastic properties of semiconductors. Our results provide an expanded insight into the problems of modeling of the properties of the defected InAs and GaAs crystal structures. This issue is of interest to nanoelectronics and production of nanomaterials currently.

Structure and Properties of Copper Pyrophosphate by First-Principle Calculations

“…Theoretical modeling provides an essential insight into the atomic structure and nanoscale phenomena, which has become a significant means for complementing experiments. Quantum mechanical calculations, such as density functional theory (DFT) [16,17], are routinely used to investigate and understand the structural, magnetic, mechanic, optical, and electronic properties of many different materials [18][19][20]. For structure property calculations of our CuPPD crystal, we selected the generalized gradient approximation (GGA) correlation energy functionals (XC) in the form parameterized by Perdew-Burke-Ernzerhof (PBE) [21], which remains the most satisfactory for solids containing 3d transition elements [22].…”