First-principles study of indium adsorption on GaP(001)(2×1) surface

Li, D.F.; Zu, Xu; Xiao, Hai; Liu, K.Z.

doi:10.1016/j.jallcom.2007.12.061

Cited by 10 publications

(4 citation statements)

References 17 publications

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“…Equation ( 1) is applied to calculate the reaction Gibbs free energy by means of the reaction of P 4 S 10 with Li (100) surface. [33] ΔG = E P 4 S 10 =Lið100Þ À E P 4 S 10 À E Lið100Þ (1) where E P 4 S 10 =Lið100Þ , E P 4 S 10 , and E Lið100Þ stand for the total energy of the adsorption system, the formation energy of P 4 S 10 molecule, and that of the freestanding Li (100) surface, respectively. In Figure 3, the reaction Gibbs free energy of (a), (b), (c), and (d) systems we calculated are À19.15, À16.80, À13.61, and À20.50 eV, respectively.…”

Section: Possible Adsorption Sites Of P 4 S 10 Molecule On LI (100) S...mentioning

confidence: 99%

P₄S₁₀ Modification for Lithium Metal Anode Surface

Wei

Han

Zhou

et al. 2021

Physica Status Solidi (b)

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P4S10 molecule is a modification material that has important application value in lithium–sulfur batteries. It could modify lithium metal electrode and improve the performance of lithium–sulfur batteries. The mechanism of P4S10 modifying Li (100) surface is investigated with the first‐principles calculation based on density functional theory. The structure and electronic properties of P4S10, freestanding Li (100) surface, and modified Li (100) surface are researched. P4S10 is adsorbed strongly on Li (100) surface and then dissociated completely, which accelerates the redox of P4S10, and finally produces new substances. Density of states shows that newly formed substances could passivate Li (100) surface. It is deduced that it could act as a protective layer to protect Li (100) surface from the other parasitic reaction, polysulfide corrosion, and possibly inhibit the growth of lithium dendrites. There are large charge redistributions between P4S10 and Li (100) surface, improving the interface wettability. The reaction Gibbs free energy is proximately of −20.50 eV per molecule, due to the interaction of occupied orbitals and unoccupied orbitals. The electrons from Li‐s orbitals partially transfer to π* orbitals of P4S10. This work provides theoretical guidance to understand the modification mechanism and the formation of protective layers from P4S10 in lithium–sulfur batteries.

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Section: Possible Adsorption Sites Of P 4 S 10 Molecule On LI (100) S...mentioning

confidence: 99%

P₄S₁₀ Modification for Lithium Metal Anode Surface

Wei

Han

Zhou

et al. 2021

Physica Status Solidi (b)

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“…In other words, if the adsorption energy is negative, the smaller the value, the more stable the adsorption of molecules or atoms on the surface. [30] Equation ( 1) is used to calculate the adsorption energy of PEA + on MAPbI 3 (110) surface [31]…”

Section: Adsorption Energy and Electronic Properties Of Pea + -Mapbi ...mentioning

confidence: 99%

Passivation of PEA⁺ to MAPbI₃ (110) surface states by first-principles calculations*

Hu¹,

Tian²,

Han³

et al. 2021

Chinese Phys. B

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The MAPbI3 (110) surface with low indices of crystal face is a stable and highly compatible photosensitive surface. Since the electronic states on the surface can be detrimental to the photovoltaic efficiency of the device, they should be passivated. Phenylethylamine (PEA+), as a molecular ligand, has been widely used in continuous degradation and interfacial charge recombination experiments, and has satisfactory performance in improving surface defects. Therefore, we construct an adsorption model of MAPbI3 with small molecules, calculating the lattice structure and electronic properties of PEA+-adsorbed MAPbI3 (110) surface. It is found that PEA+ as a passivator can effectively weaken the electronic states and regulate the band gap of the MAPbI3 (110) surface. Before and after adding the passivator, the peak value of electronic state densities at MAPbI3 (110) surface is reduced by about 50%, and the band gap is apparently reduced. Moreover, by comparing the Bader atomic charge and spatial charge distributions before and after PEA+’s adsorption on the surface of MAPbI3, we observe a substantial change of PEA+ charges, which suggests the surface states have been passivated by PEA+.

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“…Irreducible Brillouin zone was carried out using the Monkhorst-Pack grid of 5×5×1 and 7×7×1 for the optimization of geometry and calculations of electronic structure at the equilibrium volume, respectively. The surface was modeled by the slab geometry, as mentioned in literature [21,22]. The unit super-cell for InAs(001) surface consists of 4 InAs layers (corresponding to 8 atomic layers) plus a vacuum region equivalent to 11 atomic layers in thickness, to eliminate the image effect between the two slabs.…”

Section: Computational Detailsmentioning

confidence: 99%

“…1): the bridge (HB), pedestal (HH), valley bridge (T3, on top of a third-layer atom), cave ( T4, on top of a fourth-layer atom) sites, and surface substitute site (sub), as illustrated in reference [21]. The adsorption energy was calculated and it is defined by the following expressions [22]: E=[E s/InAs(001) -E InAs(001) -NE s ]/N and E sub =[E s/InAs(001) -E InAs(001) -NE s +NE bulk ]/N for the surface adsorption and substitution adsorption, respectively. The E s/InAs(001) and E InAs(001) denote total energies of InAs(001) surface with and without S adsorption, respectively.…”

Section: Structural Parameters 05ml S Adsorption On In-terminated And...mentioning

confidence: 99%

Surface Structure and Electronic Property of Sulfur Passivation of InAs(001) Surface: A First-Principles Study

Guo

Deng

et al. 2011

MSF

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Using density functional theory, we have studied surface structural and electronic properties of sulfur adsorption on As-terminated and In-terminated InAs(001) surfaces with the coverage (Θ) of 0.5ML and 1ML. Based on adsorption energy calculations, we found that atΘ=0.5ML, S adatoms preferred to replace the As atoms at As-terminated InAs(001)(2×1) surface. For 1ML S adsorption on InAs(001)(2×1) surface, the most stable adsorption geometry is S-S dimers covered on the In-terminated surface. This result is different from that for 1ML S adsorption on GaP(001) and InP(001) surfaces, and it is consistent with the experimental results. The electronic band structure analysis showed that the surface state density around the Fermi level was considerably diminished for 0.5ML S adsorption on As-terminated InAs(001)(2×1) surface at substitution site. The surface state density of S-S dimer adsorption on In-terminated (2×1) surface was strengthened due to one excess valence electron on the surface.

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First-principles study of indium adsorption on GaP(001)(2×1) surface

Cited by 10 publications

References 17 publications

P₄S₁₀ Modification for Lithium Metal Anode Surface

P₄S₁₀ Modification for Lithium Metal Anode Surface

Passivation of PEA⁺ to MAPbI₃ (110) surface states by first-principles calculations*

Surface Structure and Electronic Property of Sulfur Passivation of InAs(001) Surface: A First-Principles Study

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First-principles study of indium adsorption on GaP(001)(2×1) surface

Cited by 10 publications

References 17 publications

P4S10 Modification for Lithium Metal Anode Surface

P4S10 Modification for Lithium Metal Anode Surface

Passivation of PEA+ to MAPbI3 (110) surface states by first-principles calculations*

Surface Structure and Electronic Property of Sulfur Passivation of InAs(001) Surface: A First-Principles Study

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P₄S₁₀ Modification for Lithium Metal Anode Surface

P₄S₁₀ Modification for Lithium Metal Anode Surface

Passivation of PEA⁺ to MAPbI₃ (110) surface states by first-principles calculations*