Theoretical exploration of the structure and physical properties of YbZn2X2 (X = N, P, As, Sb)

Abstract

In this study, we conduct a comprehensive theoretical analysis of the structural parameters, dynamic stability, elastic properties, and optoelectronic characteristics of YbZn2X2 (X = N, P, As, Sb). The phonon dispersion calculations imply that YbZn2N2 is dynamically stable. For the first time, we investigate the elastic constants of YbZn2X2, and our findings show that the obtained elastic constants meet the mechanical stability criteria. The analysis of electronic properties shows that YbZn2X2 (X = N, Sb) and YbZn2X2 (X = P, As) are direct and indirect band gap semiconductors, respectively. The band gaps of these compounds vary between 0.3 and 1.8 eV, and the energy gap is decreased from N to Sb. The results imply that YbZn2As2 displays an optimal band gap of approximately 1.2 eV and a high optical absorption coefficient with an order of 105, making it a promising candidate for optoelectronic devices. These findings offer valuable insights for further exploration of the performance of these compounds in optoelectronic applications.