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<p>The structural stability and electronic properties of pristine germanene (Ge55) and metal(M)-doped germanene nanosheets (M = Mo, Rh, and Cr) were systematically investigated using the PBE functional with Grimme’s dispersion correction. In addition, their gas sensing performances towards greenhouse gas molecules, including HCHO, CO, H<sub>2</sub>S, CH<sub>4</sub>, and SO<sub>2</sub>, were evaluated. The results demonstrate that metal doping significantly enhances the adsorption capability of germanene. The calculated adsorption energies range from – 0.671&#xa0;eV to – 2.191&#xa0;eV, confirming a chemisorption mechanism. Moreover, Mo- and Cr-doped Ge55 monolayers exhibit high sensitivities (88.7–802.1%) toward most target molecules, except for the relatively low response of CrGe55 to HCHO (33.6%). In contrast, Rh-doped Ge55 shows moderate sensitivities, with notable improvements for H<sub>2</sub>S and HCHO detection. The recovery times of adsorbed molecules on Mo/CrGe55 monolayers are extremely short (4.1 × 10<sup>–3</sup> – 3.3 × 10<sup>–9</sup>&#xa0;s), facilitating rapid regeneration of the adsorption sites, except in the case of CO adsorption on MoGe55, where a significantly longer recovery time (4.9 × 10<sup>5</sup>&#xa0;s) was observed. These findings highlight Mo- and Cr-doped germanene monolayers as promising candidates for high-performance and reusable nanosensors for toxic gas detection.</p>

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Adsorption and sensing performances of the greenhouse gas molecules (HCOH, CO, H2S, CH4 and SO2) by the pristine and metal(M)-doped germanene (M = Rh, Cr and Mo) monolayers: A DFT investigation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年11月7日

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  • Abdel-Ghani Boudjahem,
  • Meryem Derdare,
  • Nedjoua Cheghib

摘要

The structural stability and electronic properties of pristine germanene (Ge55) and metal(M)-doped germanene nanosheets (M = Mo, Rh, and Cr) were systematically investigated using the PBE functional with Grimme’s dispersion correction. In addition, their gas sensing performances towards greenhouse gas molecules, including HCHO, CO, H2S, CH4, and SO2, were evaluated. The results demonstrate that metal doping significantly enhances the adsorption capability of germanene. The calculated adsorption energies range from – 0.671 eV to – 2.191 eV, confirming a chemisorption mechanism. Moreover, Mo- and Cr-doped Ge55 monolayers exhibit high sensitivities (88.7–802.1%) toward most target molecules, except for the relatively low response of CrGe55 to HCHO (33.6%). In contrast, Rh-doped Ge55 shows moderate sensitivities, with notable improvements for H2S and HCHO detection. The recovery times of adsorbed molecules on Mo/CrGe55 monolayers are extremely short (4.1 × 10–3 – 3.3 × 10–9 s), facilitating rapid regeneration of the adsorption sites, except in the case of CO adsorption on MoGe55, where a significantly longer recovery time (4.9 × 105 s) was observed. These findings highlight Mo- and Cr-doped germanene monolayers as promising candidates for high-performance and reusable nanosensors for toxic gas detection.