Effect of transition metals (Sc, Ti, V, Cr and Mn) doping on electronic structure and
optical properties of CdS
Zhongqiang Suo , Jianfeng Dai , Shanshan Gao , Haoran Gao
School of Science, Lanzhou University of Technology, Lanzhou 730050, China
State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals, Lanzhou 730050, China
Summary
In photovoltaic, solar cell, light-emitting diode, solar cell window material, optoelectronic, and
piezo electronic devices, CdS is frequently utilized. To enhance its characteristics, CdS can be
doped with a number of transition metals, including scandium, titanium, vanadium, chromium,
and manganese. This study aims to investigate the impact of transition metal doping on CdS's
electrical structure and optical characteristics. We found some fascinating outcomes that were
consistent with the experimental results. The volume of CdS is somewhat decreased as a result
of doping. the atomic separation between the doped atoms with the biggest to smallest bandgaps in that order. The band-gap is biggest in the same TM system (TM4) when the impurity
particle distance is at its highest. Sc3 has the narrowest band-gap in the Sc-doped system. The
VBM steadily increases from Sc to Mn as the concentration of TM-3d increases from Sc to
Mn. Mn and Sc have been doped, which is highly beneficial to the photocatalytic activity. If
TM is nearest-neighbour doping, the TM system's bandgap will be quite modest. After doping,
the entire system degenerates into a degenerate semiconductor. Doping has been proven to
dramatically increase the conductivity of CdS in qualitative tests. Intensity of absorption The
intensity of visible light decreases as follows: Ti2 > V2 > Sc2 > Cr2 > Mn2. TM-doping can
also improve catalytic performance by lowering the recombination ratio between
photogenerated electrons and holes in CdS-based catalysts.