Structural stability and electronic and mechanical properties of nitrogen- and boron-doped fluorinated diamane

Gao, Lilin; Liu, Yaning; Liang, Yaqi; Gao, Nan; Liu, Junsong; Li, Hongdong

doi:10.1039/d3cp03302c

Cited by 4 publications

(2 citation statements)

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“…Diamane (2D diamond monolayer) is a new generation of carbon allotropes. 21,22 Initially, extensive research efforts were dedicated to converting graphene into diamane. 23 graphene, but maintaining the stability of diamane at the ambient pressure remains a challenge.…”

Section: ■ Introductionmentioning

confidence: 99%

“…Diamane (2D diamond monolayer) is a new generation of carbon allotropes. , Initially, extensive research efforts were dedicated to converting graphene into diamane . Pressure could facilitate the rearrangement of carbon atoms in graphene, but maintaining the stability of diamane at the ambient pressure remains a challenge. , Surface passivation plays a crucial role in enhancing the structural stability of diamane .…”

Section: Introductionmentioning

confidence: 99%

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Defective Diamane: A Superior Sensor for Toxic Gases Capture and Detection with Excellent Selectivity, Sensitivity, and Reversibility at Room Temperature

Liu,

Yang,

Cheng

et al. 2024

Langmuir

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The toxic gases emitted from industrial production have caused significant damage to the environment and human health, necessitating efficient gas sensors for their detection and removal. In this work, first-principles calculations are employed to investigate the potential application of diamanes for high-performance toxic gas sensors. The results show that nine gas molecules (CO, CO 2 , NO, NO 2 , NH 3 , SO 2 , N 2 , O 2 , and H 2 O) are physisorbed on pristine diamane by weak van der Waals interactions. After introducing H/F defects, diamane can effectively capture specific toxic gases (CO, NO, NO 2 , and SO 2 ) in the presence of interfering gases (N 2 , O 2 , and H 2 O), suggesting excellent selectivity and antiinterference ability. Orbital hybridization and significant charge redistribution between gas molecules and defective diamane dominate the enhanced adsorbate−substrate interactions. More importantly, the high sensitivity and good reversibility of defective diamane for detecting CO, NO, and SO 2 molecules enable its reuse as a superior resistance-type gas sensor. Our calculations provide valuable insights into the potential of defective diamane for detecting toxic gases and shed light on the practical application of novel carbon-based materials in the gas-sensing field.

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Section: ■ Introductionmentioning

confidence: 99%