In this research, we calculated the optoelectronic and transport properties of three-dimensional (3D) bulk and two-dimensional (2D) surface (110) structures using the Modified Becke-Johnson plus Hubbard U (mBJ + U) method within the framework of D. Functional Theory (DFT).All calculations were performed using the WIEN2k code.The study includes the calculation of electronic properties, such as band structures and d. of states, for both bulk and surface (110) configurations.For the MnMoO4 (110) surface, the spin-up state has an indirect band gap of 1.69 eV with VBM at Γ and CBM between Γ and M points.The spin-down state shows an indirect band gap of 2.613 eV with VBM at Γ and CBM at M.In bulk MnMoO4, the spin-up state exhibits a direct band gap of 2.18 eV between R and Γ points, while the spin-down state has an indirect band gap of 3.746 eV with VBM at X and CBM between Γ and R.Significant transitions, primarily attributed to interactions among O-s/p, Mn-p, and Mo-d orbitals, were calculated in both structures.The energy loss function, dominated by plasmon energy peaks, showed a value of 13.6 eV for both bulk and surface (110) structures.The real and imaginary components of the dielec. function were also computed, revealing strong peaks in the visible region, further validating the material′s potential for optoelectronic applications.The surface (110) material demonstrated superior optoelectronic efficiency due to its direct and lower band gap, making it an excellent candidate for optical device applications.Both bulk and surface materials exhibited strong optical absorption in the visible to UV spectrum.The reflectivity spectra indicated low reflectivity values in the visible spectrum, which, combined with high absorption, suggests strong suitability for photovoltaic and photo-detection applications.The reflectivity spectra suggest their potential as coating materials for reducing solar heating, which is advantageous in solar cell technologies.Addnl., the transport properties, including Seebeck coefficient and thermal conductivity, suggest promising applications in thermoelec. devices.The low thermal conductivity and high power factor for the surface configuration also contribute to an enhanced thermoelec. figure of merit (ZT), making it particularly promising for waste heat recovery technologies.This study highlights the potential of the surface (110) structure in enhancing the performance of optoelectronic devices, while also supporting the application of both bulk and surface materials in solar cells and thermoelec. technologies.