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<p>In this paper, the optoelectronic performance of monolayer 1T-PtSe<sub>2</sub> materials under doping and biaxial tensile strain are investigated, with a focus on the impact of doping with second-period non-metal elements on the optoelectronic properties of the materials. By calculating the formation energy of each dopant system, it was found that the stability of each dopant system is in the order of Ne &lt; F &lt; N &lt; O. The band gap of O-doped system is reduced, and the valence band of the N-doped system crosses the Fermi energy level. The forbidden bandwidth of the monolayer 1T-PtSe<sub>2</sub> decreases with increasing applied biaxial strain and reaches a minimum when the strain reaches −&#xa0;8%, and the nature of the bandgap remains as an indirect bandgap. When the photon energy reaches 4&#xa0;eV, the absorption peak of the N-doped system is significantly enhanced. The compressive strain resulted in an elevated absorption peak in the monolayer 1T-PtSe<sub>2</sub> system. This result provides a valuable reference for the potential application of this material in microelectronics and optics.</p>

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Influence of non-metal doping and biaxial strain on the photovoltaic characteristics of monolayer 1T-PtSe2

  • 期刊论文

  • 发表日期：

    2025年2月28日

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  • Yao Dong,
  • Lu Yang,
  • Jinlin Bao,
  • Huaidong Liu,
  • Yanshen Zhao,
  • Xingbin Wei,
  • Shihang Sun

摘要

In this paper, the optoelectronic performance of monolayer 1T-PtSe2 materials under doping and biaxial tensile strain are investigated, with a focus on the impact of doping with second-period non-metal elements on the optoelectronic properties of the materials. By calculating the formation energy of each dopant system, it was found that the stability of each dopant system is in the order of Ne < F < N < O. The band gap of O-doped system is reduced, and the valence band of the N-doped system crosses the Fermi energy level. The forbidden bandwidth of the monolayer 1T-PtSe2 decreases with increasing applied biaxial strain and reaches a minimum when the strain reaches − 8%, and the nature of the bandgap remains as an indirect bandgap. When the photon energy reaches 4 eV, the absorption peak of the N-doped system is significantly enhanced. The compressive strain resulted in an elevated absorption peak in the monolayer 1T-PtSe2 system. This result provides a valuable reference for the potential application of this material in microelectronics and optics.