First‐Principles Study of Ag (111) and Modified Surfaces: Electronic, Optical, and Thermoelectric Properties

ABSTRACT

This research adopts modern theoretical frameworks as well as simulation methods to complete an in‐depth analysis of Ag (111) and its modified surfaces Ag/Ag (111) and Cu/Ag (111). The research examines how silver surfaces absorb and catalyze various processes after silver and copper atom adsorption for potential technological applications in materials science and catalysis. With density functional theory (DFT), we examined the thermodynamic as well as thermoelectric and optoelectronic features of these adjusted silver surfaces. The research shows substantial modifications in electronic structure combined with adsorption properties after applying surface alterations which leads to dissimilar catalytic performance and electronic conductance. The addition of copper in the surface alters both energy profiles and electron density characteristics thus providing valuable knowledge for developing better catalytic systems. We study elastic constants to determine mechanical properties and perform an assessment of thermoelectric performance under various conditions and stability analysis. The research demonstrates that atomic configuration serves as a key factor which controls surface properties thus enabling developers to create advanced materials with designed electronic and chemical properties for industrial applications.