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<p> A novel gas sensor based on CH<sub>3</sub>NH<sub>3</sub>Pb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub> (MAPb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub>) perovskite materials was prepared to achieve the detection of NH<sub>3</sub> gas at room temperature of 25℃. The TiO<sub>2</sub> nanorod arrays were first synthesized on FTO glass through the hydrothermal method, and then MAPb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub> perovskite films were fabricated using a one-step spin-coating technique. Following Br doping, the morphology of the MAPb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub> perovskite film transitions from a dendritic to a tubular structure, leading to enhanced film quality and crystallinity. The gas-sensing test results demonstrate that the response of the MAPb(I<sub>0.85</sub>Br<sub>0.15</sub>)<sub>3</sub> sensor to 100 ppm ammonia is 36.8%, which is 1.9 times higher than that of the MAPbI<sub>3</sub> sensor at room temperature. The adsorption energy of MAPb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub> on ammonia was calculated through first-principles calculations. The results indicated that Br ions doping could enhance the adsorption capacity of MAPb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub> to ammonia molecules. The adsorption of ammonia by the MAPb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub> sensor is primarily attributed to ammonia molecules entering the octahedral center of the perovskite crystal, where they replace the MA<sup>+</sup> cations and form NH<sub>4</sub>Pb(I<sub>1 − x</sub>Br<sub>x</sub>)<sub>3</sub>·MA intermediate compounds through a weak interaction akin to a chemical bond.</p> Graphical abstract <p></p>

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High-performance room-temperature ammonia sensors based on MAPb(I1 − xBrx)3 perovskite films: a combined experimental and first-principles study

  • 期刊论文

  • 发表日期：

    2025年11月23日

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  • Bowen Zhang,
  • Kunpeng Xing,
  • Zeyu Sun,
  • Saisai Zhang,
  • Bo Zhang,
  • Na Luo,
  • Hari Bala,
  • Yan Wang

摘要

A novel gas sensor based on CH3NH3Pb(I1 − xBrx)3 (MAPb(I1 − xBrx)3) perovskite materials was prepared to achieve the detection of NH3 gas at room temperature of 25℃. The TiO2 nanorod arrays were first synthesized on FTO glass through the hydrothermal method, and then MAPb(I1 − xBrx)3 perovskite films were fabricated using a one-step spin-coating technique. Following Br doping, the morphology of the MAPb(I1 − xBrx)3 perovskite film transitions from a dendritic to a tubular structure, leading to enhanced film quality and crystallinity. The gas-sensing test results demonstrate that the response of the MAPb(I0.85Br0.15)3 sensor to 100 ppm ammonia is 36.8%, which is 1.9 times higher than that of the MAPbI3 sensor at room temperature. The adsorption energy of MAPb(I1 − xBrx)3 on ammonia was calculated through first-principles calculations. The results indicated that Br ions doping could enhance the adsorption capacity of MAPb(I1 − xBrx)3 to ammonia molecules. The adsorption of ammonia by the MAPb(I1 − xBrx)3 sensor is primarily attributed to ammonia molecules entering the octahedral center of the perovskite crystal, where they replace the MA+ cations and form NH4Pb(I1 − xBrx)3·MA intermediate compounds through a weak interaction akin to a chemical bond.

Graphical abstract