TaRh 2 B 2 and NbRh 2 B 2 possess a chiral structure with noncentrosymmetric superconductivity. To explore their fascinating physics and physical properties, an ab-initio density functional theory (DFT) approach is used. The structural aspects, mechanical properties, electronic features, thermophysical and superconducting properties of TaRh 2 B 2 and NbRh 2 B 2 compounds are investigated and thoroughly discussed. This study provides a detailed valuable insight into the mechanical and optical properties of chiral noncentrosymmetric TaRh 2 B 2 and NbRh 2 B 2 compounds for the first time. The structural parameters are optimized using DFT and are in well accordance with experimental reports. This study reveals that both compounds are mechanically stable, ductile, and machinable. The estimated melting temperatures of TaRh 2 B 2 and NbRh 2 B 2 are ∼2302 and ∼2194 K, respectively. Various anisotropy indices reveal the anisotropic nature of these compounds. The analysis of optical functions suggests that both compounds might be suitable as prominent reflectors. The study of density of states (DOS) exhibits that the d orbital contribution is the most prominent near the Fermi level, E F . The evaluated total DOS values at E F are 1.60 and 1.79 states/eV/fu for TaRh 2 B 2 and NbRh 2 B 2 , respectively. The estimated electron− phonon coupling constants using the inverted McMillan equation are ∼0.585 and ∼0.618 for TaRh 2 B 2 and NbRh 2 B 2 , respectively, which agree well with the previous report.