Abstract:
This thesis presents a thorough first-principles investigation into the structural, electronic, and
optical properties of manganese-doped zinc telluride (ZnTe:Mn), a semiconductor with
significant applications in optoelectronics. The incorporation of manganese into zinc telluride
enhances its structural, electronic, and optical characteristics, thereby improving its
functionality in spintronic devices. Utilizing density functional theory (DFT) and the open-source
plane-wave code Quantum ESPRESSO, this study examines the effects of manganese doping on
lattice parameters, bond lengths, and optical responses within the ZnTe crystal structure. The
optimal lattice parameter for pure ZnTe is experimentally determined to be 6.10 Å, which
increases to 6.24 Å upon manganese doping. The band gap of pure ZnTe is 2.26 eV, decreasing
to 1.96 eV with manganese incorporation. Additionally, the refractive index of pure ZnTe,
measured at 3, drops to 2.85 with doping. While the real component of the dielectric function for
pure ZnTe is found to be 9.3, computational results show a reduction to 8.67 with manganese
inclusion. These findings enhance our understanding of manganese-doped zinc telluride and
highlight its potential in advanced electronic and optoelectronic devices, particularly in
spintronics and photonics. This underscores the critical role of first-principles calculations in
predicting and optimizing semiconductor properties for emerging technologies in the electronic
and optoelectronic fields.
