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• W2791045048 abstract "Density functional calculations are used to investigate the effective approach to prevent the degradation of black phosphorus (BP). For the few-layer BP, it is found that the Sc atom monodoped the 3 × 3 unit cell with a doping ratio of 1.4%, which can retain the semiconductor character with a moderate band gap (Egap) of 0.84 eV. Obviously, the two layer BP(2MLBP) with one Sc atom binding to three P atoms on the upmost layer has the lowest formation energy (−4.57 eV), exploring its greatest stability. Moreover, the calculated binding energy of Sc above the three P atoms is the largest (4.24 eV) energy, which is larger than the experimental cohesive energy of bulk Sc (3.90 eV), indicating that the clustering of Sc atoms on the surface of BP can be avoided. Importantly, the Sc atom adsorbed 2MLBP structure (2MLBP-Sc) has a conduction band minimum (CBM) value of −4.18 eV, which is below the redox potential of O2/O2– (−4.11 eV). When the O2 molecule is adsorbed on the 2MLBP-Sc, although the Sc–O and O–P bonds are formed based on the breaking of the O–O bond, forming the 2MLBP-Sc-2O structure, this contains the intact 2MLBP. Importantly, the 2MLBP-Sc-2O structure has a direct Egap of 0.32 eV with a CBM of −4.75 eV which is far below the redox potential of O2/O2–; therefore, its Egap is not located in the range of visible light, indicating that it is a good direct semiconductor and stable in the air. When the structure further interacts with the H2O molecule, the resulting 2MLBP-Sc-2O–H2O structure can maintain its integrity during the dynamics course. Our research can supply a new effective method to protect the BP under illumination and in oxygen and water environments." @default.
• W2791045048 created "2018-03-29" @default.
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• W2791045048 date "2018-02-19" @default.
• W2791045048 modified "2023-10-16" @default.
• W2791045048 title "A New Effective Approach to Prevent the Degradation of Black Phosphorus: The Scandium Transition Metal Doping" @default.
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• W2791045048 doi "https://doi.org/10.1021/acs.jpcc.8b01089" @default.
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