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A comparative DFT study of the effect of doping atoms of groups III, IV, and V on the electronic properties of phosphorene

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Abstract

The electronic, structural, and physical properties such as bond length, angles, Mulliken atomic charges, dipole moments, density of states, projector density of states, chemical potential, chemical hardness, global softness, electrophilicity index natural bond orbital, and quantum theory of atoms in the molecule analysis of phosphorene and its doped forms with the elements of groups III, IV, and V have been investigated by density functional theory. These calculations indicated that average bond lengths increase up to down in the groups. B-doped phosphorene has the lowest band gap. There are no considerable changes in dipole moments of doped phosphorene with respect to the pristine one. Ga- and In-doped phosphorenes have the largest reactivity. The E(2) values for the delocalization of the electrons between the bonds and doped atoms of group III are larger than those of groups IV and V. The calculated results state that doping decreases chemical potential with respect to the pure phosphorene, which means that doped atoms increase the reactivity.

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The datasets generated during and/or analyzed during the current study are not publicly available due to a large size of the data but are available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran

    Tahereh Mahboobi, Mohammad Reza Zardoost & Mohammad Reza Toosi

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  1. Tahereh Mahboobi
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  2. Mohammad Reza Zardoost
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  3. Mohammad Reza Toosi
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Contributions

Mohammad Reza Zardoost: Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran; Tahereh Mahboobi: Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran; Mohammad Reza Toosi: Department of Chemistry, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran, 1. Made substantial contributions to the conception or design of the work; or the acquisition, analysis, or interpretation of data; or the creation of new software used in the work, 2. Drafted the work or revised it critically for important intellectual content, 3. Approved the version to be published and 4. Agree to be accountable for all aspects of the work in ensuring that questions related to the accuracy or integrity of any part of the work are appropriately investigated and resolved.

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Correspondence to Mohammad Reza Zardoost.

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Mahboobi, T., Zardoost, M.R. & Toosi, M.R. A comparative DFT study of the effect of doping atoms of groups III, IV, and V on the electronic properties of phosphorene. Struct Chem 33, 131–145 (2022). https://doi.org/10.1007/s11224-021-01825-8

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  • DOI: https://doi.org/10.1007/s11224-021-01825-8

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