Insight into Copper Doping Ratio on Optoelectronics Performance of Two-Dimensional Cu-Doped SnO₂ Nanosheets: an Experiment and DFT Study

Abstract

The optoelectronics performances of two-dimensional Cu-doped SnO2 nanosheets were investigated by first-principles calculations on the basis of density functional theory (DFT) and experiments. First, the crystal structures of Cu-doped SnO2 were built and analyzed by using DFT within the generalized gradient approximation (GGA). The total energy of Cu-doped SnO2 was discussed qualitatively and quantitatively from three aspects: charge density, band structure, and state density. The results show that copper doping has little effect on the charge density distribution because of the similar ionic radius of Cu2+, Sn4+, and the close bond lengths of Cu–O and Sn–O. The calculation results of band structure and state density show that the doping of a copper acceptor leads to the appearance of a new energy level at the top of the valence band and decreases the band gap of SnO2. With the guidance of theoretical calculation, the nanosheets of Cu-doped SnO2 are constructed experimentally, and their optoelectronics performances are investigated. The experimental results exhibit that the Cu atom replaces the Sn atom in the SnO2 lattice, while the Cu-doped SnO2 retains the original rutile phase of the intrinsic SnO2. The sample with a doping ratio of 12.5% has more uniform particle morphology and dispersion characteristics. In addition, the 12.5% Cu-doped SnO2 obtained the largest transient photocurrent of 3 μA/cm2 and the lowest resistance to charge transfer, thereby indicating that the material has a remarkably higher optoelectronics performance under this ratio. The theoretical calculation and experimental results are consistent, which indicates that Cu doping effectively enhances the charge transfer in SnO2 and enables it for high-quality application in optoelectronic catalysis.

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“…Diffusion of Cu is not only important to realize a high percolative conductive network throughout the entire CNT/metal matrix ensemble but also (together with N-doping) essential to facilitate modification of CNT via Cu doping. Cu doping mainly serves (i) to improve charge transport across interparticle contacts by reducing tunneling barriers or to provide conducting shunts around defective nonconducting regions and (ii) affect the electronic structure of CNT through charge-transfer doping. − …”

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“…The characteristic binding energy of the metallic dopants can be decomposed into multiple peaks that correspond to the lower-energy dopant–dopant bonding and the higher-energy oxidized state and hence can favor more sensitivity. Finally, the effect of the dopant on the band gap of the SnO 2 nanoparticles was calculated with the Tauc plot (Figure S7), − which shows the reduction in the band gap with the doping. , The details of the dopant bond and valence are characterized using X-ray absorption near-edge structure (XANES) and EXAFS analysis (vide infra).…”

“…Finally, the effect of the dopant on the band gap of the SnO 2 nanoparticles was calculated with the Tauc plot (Figure S7), 48−50 which shows the reduction in the band gap with the doping. 51,52 The details of the dopant bond and valence are characterized using X-ray absorption near-edge structure (XANES) and EXAFS analysis (vide infra).…”