A DFT Assessment on the Structural, Thermodynamic, and Electrical Properties of Transition Metal‐Doped Gallium Arsenide Nanoclusters (Ga n As n , Where n  = 4, 5, and 6)

The foundation of advanced nanotechnology lies in the extensive attention given by researchers to the exceptional properties of nanomaterials. This work incorporates a computational investigation on structural, thermodynamic, and electrical properties of different gallium arsenide nanoclusters—Ga n As n , where n = 4, 5, and 6, and the effect of doping with transition metals (TMs) (Cu and Ag) on them using density functional (DFT) theory. Since the structures exhibit no peaks in the imaginary IR frequency range, they tend to form naturally in their stable energy minima. Moreover, doping introduces higher reactivity and structural deformation in pristine nanoclusters, and alternating doping with a TM atom causes a significant impact on the pristine structure. The analyzed charge distribution suggests a remarkable increase in polarity due to TM‐dopants, indicating the capability of electrostatic interactions of the systems with external molecules, an essential feature for developing sensors. In addition to this, the observed molecular orbitals signify the structures as semiconductors, having energy gaps ranging from 1.30 to 2.50 eV. Together, these findings suggest that the studied TM‐doped gallium arsenide nanoclusters are applicable broadly in the next‐generation semiconductor industry.