Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO2

First-principles calculations of chalcogen doping at the delafossite CuAlO 2 (112 À 0) surfaces have been performed. The calculated results indicate that the bigger the atomic radius of doping atom (compared with that of O atom) is, the more difficult is the doping process; and the doping process becomes more and more difficult from the surface to the interior of CuAlO 2 (112 À 0)surfaces. The energetic favorability of doping is the best under Al-rich condition. The work function of chalcogen doping has been calculated, showing that the S-2 surface has the lowest work function. The band structures and density of states of pure and chalcogen doped CuAlO 2 (112 À 0)surfaces have been given, where the bandgaps, shifts of energy levels, and potential shallow acceptor levels have been analyzed and discussed.

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Realizing Shallow Acceptor Levels in Delafossite CuAlO₂ () Surfaces by Chalcogen Doping

Qin

Zeng

Jiang

et al. 2018

Physica Rapid Research Ltrs

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Stability and electronic properties of CuAlO 2(112−0)surfaces

Jiang

Liu

et al. 2017

Current Applied Physics

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Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO₂using GGA and B3LYP functionals

Liu

Jiao

Liu

et al. 2016

Phys. Chem. Chem. Phys.

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The effects of X-doping (X = S, Se, Te and Po) on the structural, electronic and optical properties of hexagonal CuAlO2 were studied using first-principles density functional theory. The calculated results showed the obtained lattice constants to increase with increasing atomic number, and the X-doping to be energetically more favorable under Al-rich conditions. The calculated electronic properties showed decreased bandgaps with increasing atomic number, which was due to the better covalent hybridizations after sulfuration doping. The enhanced covalency was further confirmed by calculating the Mulliken atomic populations and bond populations. The density of states indicated the increase of the contribution to antibonding from the X-p states to be a benefit for p-type conductivity. Moreover, the X-doping induced a red shift of the absorption edge.

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Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO2

Cited by 5 publications

References 38 publications

Realizing Shallow Acceptor Levels in Delafossite CuAlO₂ () Surfaces by Chalcogen Doping

Realizing Shallow Acceptor Levels in Delafossite CuAlO₂ () Surfaces by Chalcogen Doping

Stability and electronic properties of CuAlO 2(112−0)surfaces

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO₂using GGA and B3LYP functionals

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Electronic and magnetic properties of second main-group and second sub-group metals substitution for Al in delafossite CuAlO2

Cited by 5 publications

References 38 publications

Realizing Shallow Acceptor Levels in Delafossite CuAlO2 () Surfaces by Chalcogen Doping

Realizing Shallow Acceptor Levels in Delafossite CuAlO2 () Surfaces by Chalcogen Doping

Stability and electronic properties of CuAlO 2(112−0)surfaces

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO2using GGA and B3LYP functionals

Contact Info

Product

Resources

About

Realizing Shallow Acceptor Levels in Delafossite CuAlO₂ () Surfaces by Chalcogen Doping

Realizing Shallow Acceptor Levels in Delafossite CuAlO₂ () Surfaces by Chalcogen Doping

Influences of S, Se, Te and Po substitutions on structural, electronic and optical properties of hexagonal CuAlO₂using GGA and B3LYP functionals