Direct gas phase synthesis of high-purity black arsenic phosphorus with non-metallic mineralizer

The susceptibility of bulk and exfoliated nanolayered arsenic to oxidation has been a significant obstacle limiting their widespread application and safe disposal. Here we report a controllable antimony-doped (Sb-doped) method via chemical vapor transport (CVT) with SnI 4 as a transport agent to prepare the bulk arsenic. After 96 h of exposure to air, the oxygen content on the surface of Sb-doped arsenic with SnI 4 is 67% lower compared to the undoped arsenic with SnI 4 , and 89% lower than the control group (undoped arsenic without SnI 4 ). Notably, Sbdoped arsenic is found to be easier and better exfoliated into twodimensional (2D) nanoflakes with an average diameter of approximately 180 nm and a thickness of 4−5 nm. Sb doping reduces the surface oxygen content of exfoliated arsenic nanoflakes by 48% after 48 h of oxidation. Comprehensive experimental investigations combined with first-principles calculations demonstrate that the antioxidation improvements resulting from Sb-doping are due to the decreased adsorption energies of I 2 on the (012) and (003) surfaces of Sb-doped arsenic, while the adsorption energies of O 2 increased compared to the corresponding surfaces of undoped arsenic. The enhanced long-term stability in both bulk and layered Sb-doped arsenic presents a promising avenue for further advanced applications.

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First-Principles Studies of the Electronic and Optical Properties of Two-Dimensional Arsenic–Phosphorus (2D As–P) Compounds

Hernandez,

Guerrero-Sanchez,

Rodriguez-Martinez

et al. 2024

ACS Omega

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In this work, we propose the construction of a two-dimensional system based on the stable phases previously reported for the 2D arsenic and phosphorus compounds, with hexagonal and orthorhombic symmetries. Therefore, we have modeled one hexagonal and three possible orthorhombic structures. To ensure the dynamical stability, we performed phonon spectra calculations for each system. We found that all phases are dynamically stable. To ensure the thermodynamic and mechanical stabilities, we have calculated cohesive energies and elastic constants. Our results show that the criteria for the stabilities are all fulfilled. For these stable structures, we computed the electronic and optical properties from first-principles studies based on density functional theory. The computation of electronic band gaps was performed by using the GW approximation to overcome the underestimation of the results obtained from standard DFT approaches. To study the optical properties, we have computed the dielectric function imaginary part within the BSE approach, which takes into account the excitonic effects and allows us to calculate the exciton binding energies of each system. The study was complemented by the computation of the absorption coefficient. From our calculations, it can be established that the 2D As−P systems are good candidates for several technological applications.

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Direct gas phase synthesis of high-purity black arsenic phosphorus with non-metallic mineralizer

Cited by 4 publications

References 42 publications

Exploration of experimentally feasible α-AsP as promising sulfur host material with superior electrochemic features for lithium-sulfur battery

Exploration of experimentally feasible α-AsP as promising sulfur host material with superior electrochemic features for lithium-sulfur battery

Suppressing Oxygen Adsorption on Bulk Arsenic and 2D Arsenic Nanoflake Surfaces: The Role of Sb Doping

First-Principles Studies of the Electronic and Optical Properties of Two-Dimensional Arsenic–Phosphorus (2D As–P) Compounds

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