Ab initio simulations of black and blue phosphorene functionalised with chemical groups for biomolecule anchoring

Ledur, Cristian Mafra; Zanella, Ivana; Fagan, Solange Binotto

doi:10.1007/s00894-021-04961-4

Cited by 2 publications

(4 citation statements)

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“…Negative values of E B indicate that the functionalization reaction is thermodynamically stable, while a positive E B indicates that it is thermodynamically unstable. We found an E B value of −2.22 eV in the 1-OH system, which means that the functionalization is energetically favorable, and this value is similar to the one reported in a previous DFT study …”

Section: Results and Discussionsupporting

confidence: 90%

“…We found an E B value of −2.22 eV in the 1-OH system, which means that the functionalization is energetically favorable, and this value is similar to the one reported in a previous DFT study. 47 The main impact of the OH functionalization is, however, that the system becomes magnetic with a total magnetization of 1 μ B /cell. The magnetization can be understood by analyzing the net spin density of the system (see Figure 2a), which is strongly localized around the functionalization site and distributed between the oxygen atom and few phosphorus atoms; however, the largest contribution is located around the P B atom, the one with the dangling bond.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Comparing now the electronic bands for spin-up (red lines) and spin-down (black lines), we find a very strong exchange splitting between the in-gap spin-up and spin-down bands of about 0.33 eV at the Γ point. The emergence of the in-gap bands and the increase of the band gap have been also reported in previous studies of phosphorene functionalization. ,, The spin-resolved DOS shown in Figure e clearly reflects the obtained magnetic state. The weak spin splitting of the bulk bands is seen by a small vertical shift of the spin-up and -down components of the DOS.…”

Section: Results and Discussionmentioning

confidence: 99%

“…The emergence of the in-gap bands and the increase of the band gap have been also reported in previous studies of phosphorene functionalization. 21,22,47 The spinresolved DOS shown in Figure 2e clearly reflects the obtained magnetic state. The weak spin splitting of the bulk bands is seen by a small vertical shift of the spin-up and -down components of the DOS.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Functionalization-Induced Local Magnetization in Black Phosphorene

et al. 2023

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Functionalization of two-dimensional (2D) materials represents an efficient strategy to enhance their versatility, either for improving their stability under specific ambient conditions or for tuning their physical properties in a potentially relevant technological direction. In this study, we investigate with spin-polarized density-functional theory the electronic properties of phosphorene monolayers functionalized with hydroxyl and cysteine molecules. We show that functionalization leads not only to electronic states within the semiconducting gap but, more interestingly, to local magnetism as well. In consequence, ferro-or anti-ferromagnetic ground states can be obtained in dependence of molecular coverage, lattice direction (zigzag vs armchair) of the molecular adsorption, and, in the case of cysteine, molecular chirality. Based on an analysis of the obtained spin-dependent band structures, we propose to view functionalized phosphorene monolayers as bipolar magnetic semiconductors (BMS). In particular, the electronic parameters used to characterize BMS are shown to become increasingly distinct with increasing surface coverage. This suggests a possible route to design BMS via targeted molecular functionalization.

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Section: Results and Discussionsupporting

confidence: 90%

Section: ■ Results and Discussionmentioning

confidence: 99%