Dependence of cuprous oxide conductivity on metal doping: a hybrid density functional simulation

Multiple metallic elements were screened as doping agents to alternate conductivity in cuprous oxide (Cu 2 O). Energetic, charge transition levels and optical properties of Be, Mg, Ca, Sr, Zn, Cd, Hg, Al, Ga, and In substitutionally doped Cu 2 O systems were investigated based on first principles me...

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Bibliographic Details
Published in:The European physical journal. B, Condensed matter physics Condensed matter physics, 2022-05, Vol.95 (5), Article 82
Main Authors: Benaissa, Mohammed, Si Abdelkader, Hayet, Merad, Ghouti
Format: Article
Language:English
Subjects:
Alternative energy sources
Aluminum
Cadmium
Calcium
Complex Systems
Condensed Matter Physics
Copper
Copper oxide
Copper oxides
Crystal lattices
Cuprite
Dopants
Doping
Electric properties
First principles
Fluid- and Aerodynamics
Free energy
Gallium
Heat of formation
Impurities
Magnesium
Mathematical analysis
Mercury (metal)
Optical properties
Photovoltaic cells
Physics
Physics and Astronomy
Regular Article - Computational Methods
Solar cells
Solid State Physics
Strontium
Work functions
Zinc
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Summary:Multiple metallic elements were screened as doping agents to alternate conductivity in cuprous oxide (Cu 2 O). Energetic, charge transition levels and optical properties of Be, Mg, Ca, Sr, Zn, Cd, Hg, Al, Ga, and In substitutionally doped Cu 2 O systems were investigated based on first principles methods. Results of formation energy calculation under both Cu-rich and Cu-poor conditions indicate the easy incorporation of 2A (Be, Mg, Ca, and Sr) group impurities into the crystal lattice of Cu 2 O under both conditions. However, 3A (Al, Ga, and In) group impurities could be incorporated only under Cu-poor conditions. While, the incorporation of Zn, Cd, and Hg in Cu 2 O is energetically less favorable under both conditions. The calculated charge transition levels of these dopants revealed an n-type conductivity. The calculated work functions show n-type to p-type surface inversion behavior for some doped systems. This can explain the p-type conductivity of Mg-doped Cu 2 O found experimentally. Furthermore, the optical properties of each system are calculated to investigate the effect of the introduced impurity on Cu 2 O. This study can help identify potential dopants to use for solar cell fabrication. Graphical abstract
ISSN:1434-6028
1434-6036
DOI:10.1140/epjb/s10051-022-00340-x