Abstract
Transparent anodes are indispensable components for optoelectronic devices. Two-dimensional (2D) materials are attracting increasing research interest due to their unique properties and promising applications. In order to design novel transparent anodes, we investigated the electronic, optical, and electrical properties of 2D ZnO monolayers doped with Al, Ga, and In using the first-principles calculation in combination with the Boltzmann transport theory. When the doping concentration of Al, Ga, and In is less than 12.5 wt %, we find that the average transmittance reaches up to 99% in the visible and UV regions. Moreover, the electrical conductivity is enhanced for the Al, Ga, and In doped systems compared to that of the pristine ZnO monolayer. In particular, a good electrical conductivity with a significant improvement for the In doped ZnO monolayer is achieved compared to Al and Ga doping at the 6.25 wt % level. These results suggest that the ZnO monolayer based materials, and in particular the In doped ZnO monolayer, are promising transparent anodes for nanoscale electronic and optoelectronic applications.
Highlights
Zinc oxide (ZnO) has emerged as a promising semiconductor material because of its particular electric and optical properties
Ga doping concentrations increases compared to the pristine ZnO monolayer
The band gap of 12.5 wt % and 18.75 wt % doping concentrations decreases compared to the pristine ZnO
Summary
Zinc oxide (ZnO) has emerged as a promising semiconductor material because of its particular electric and optical properties It has a wide band gap (3.37 eV) at room temperature and a large excitation binding energy [1,2]. Kuprenaite et al [9] showed that doping ZnO with Al, In, and Ga enhances the transmittance of the materials and decreases their resistivity at low dopant concentrations These results show that doping ZnO with group III elements makes it a good transparent conducting electrode for optoelectronic device applications. The present study is dedicated to investigating the electronic, optical, and electrical properties of group III element doped ZnO monolayers by means of the first principles calculation in combination with the Boltzmann transport equation. Our results may provide guidance for designing novel transparent electrodes based on ZnO monolayers
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