Strain‐Induced Selective Active Gas Sensor Based on Fe‐Loaded Black Phosphorus

The possibility of Fe loaded on BP (Fe@BP) as an efficient gas sensor for the detection of toxic gases such as NO 2 , NO, and CO is studied by the first‐principles calculation, and it is proposed that Fe@BP is an excellent gas‐sensitive material. The adsorption behaviors of gases on Fe@BP were analyzed in terms of adsorption configurations and electronic properties. It is found that all gases adsorbed on Fe@BP exhibit significantly enhanced interactions, and the adsorption intensity is much larger than that of molecules adsorbed on the surface of pure BP. Fe@BP has high selectivity for toxic and ambient gas molecules. In addition, the adsorption strength of NO 2 and NO molecules on Fe@BP increases after compression strain is applied (within −3%), while the adsorption strength of CO decreases gradually. After the tensile strain is applied, the adsorption intensity of NO 2 and NO is decreased, but that of CO is increased gradually. It is speculated that the strain causes changes in the electronic structure, which affects the adsorption behavior. The adsorption of NO has a stronger strain sensitivity. For these reasons, Fe@BP with high adsorption strength and strain selection is the ideal gas‐sensitive material.