Native vacancy defects in bismuth sulfide

Zhan, Siqi; Wan, Hui; Xu, Liang; Huang, Wei‐Qing; Huang, Gui‐Fang; Long, Jin-Ping; Peng, Ping

doi:10.1142/s0217979214501501

Cited by 17 publications

(12 citation statements)

References 48 publications

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“…The crystal structure of Bi 2 S 3 is shown in Fig. 1 b, which consisted of sheets of atoms parallel to the z -axis with each S surrounded by three Bi atoms and each Bi atom surrounded by three S atoms [ 28 ]. Also, sufficient interlayer spacing in the layers offers paths for diffusion and occupancy of foreign ions to storage energy.…”

Section: Resultsmentioning

confidence: 99%

Bi2S3 for Aqueous Zn Ion Battery with Enhanced Cycle Stability

et al. 2019

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is proposed as a promising cathode material for rechargeable aqueous Zn ion battery. • The Zn/Bi 2 S 3 battery shows a reversible capacity of 161 mAh g −1 at 0.2 A g −1 and good cyclic stability of up to 100 cycles with ca. 100% retention. • The storage mechanism in the Bi 2 S 3 cathode is related to the reversible Zn ion intercalation/extraction reactions and the capacitive contribution. ABSTRACT Aqueous Zn ion batteries (ZIBs) are promising in energy storage due to the low cost, high safety, and material abundance. The development of metal oxides as the cathode for ZIBs is limited by the strong electrostatic forces between O 2− and Zn 2+ which leads to poor cyclic stability. Herein, Bi 2 S 3 is proposed as a promising cathode material for rechargeable aqueous ZIBs. Improved cyclic stability and fast diffusion of Zn 2+ is observed. Also, the layered structure of Bi 2 S 3 with the weak van der Waals interaction between layers offers paths for diffusion and occupancy of Zn 2+. As a result, the Zn/Bi 2 S 3 battery delivers high capacity of 161 mAh g −1 at 0.2 A g −1 and good cycling stability up to 100 cycles with ca. 100% retention. The battery also demonstrates good cyclic performance of ca. 80.3% over 2000 cycles at 1 A g −1. The storage mechanism in the Bi 2 S 3 cathode is related to the reversible Zn ion intercalation/extraction reactions and the capacitive contribution. This work indicates that Bi 2 S 3 shows great potential as the cathode of ZIBs with good performance and stability.

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Section: Resultsmentioning

confidence: 99%

Bi2S3 for Aqueous Zn Ion Battery with Enhanced Cycle Stability

et al. 2019

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“…Summarizing, it could be conclude that vacancies are the most likely physical cause for the band gap reduction. In addition, vacancies in MgH 2 would mainly affect the electronic structure near the Fermi level or create a defect level in the band gap …”

Section: Resultsmentioning

confidence: 99%

“…In addition, vacancies in MgH 2 would mainly affect the electronic structure near the Fermi level or create a defect level in the band gap. 33 The formation energy calculations are performed from DFT formalism where GGA is considered. In the cited literature, several authors support the applicability of this method for defect systems due to fairly accurate total energies in large systems, of around 100 atoms, when two corrections are considered: band-edge corrections due to the approximate DFT functional and corrections due to the supercell approximation.…”

Section: Methodsmentioning

confidence: 99%

Geometric, Electronic, and Magnetic Properties of MgH₂: Influence of Charged Defects

et al. 2016

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A study on the effect of the presence of charged vacancy on the electronic and magnetic properties of perfect magnesium hydride is presented. To this aim spin polarized ab initio calculations for the MgH 2 structure containing a H vacancy or a Mg vacancy or a H−Mg divacancy were used. For each case three possible charge states (q = +1, 0, and −1) were taken into account. The calculated parameters were the vacancy formation energy, band gap, magnetic moment, Fermi level position with respect to the top of the valence band, and the bottom of the conduction band and density of states curves. From the calculations, it was found that positive and negative charged H vacancies and the negative charged divacancy are the most probable formed defects. Besides, the presence of a negative or neutral H vacancy produces an important reduction of the band gap, which should improve the semiconductor behavior of the material. Furthermore, the charged H vacancies provoke an important local rearrangement in the structure of the hydride. However, the positive charged Mg vacancy induces the highest magnetic moment.

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“…Actually, these kinds of point defects are known to be the most abundant in bismuth sulfide. 47 We performed simulations on the 4-ribbon NW by removing all the sulfur atoms at the ribbon edges and fully relaxing the atomic positions. The final NW structure is depicted in Figure 8.…”

Section: ■ Resultsmentioning

confidence: 99%

“…This is equivalent to considering the presence of sulfur vacancies at the NW surfaces. Actually, these kinds of point defects are known to be the most abundant in bismuth sulfide . We performed simulations on the 4-ribbon NW by removing all the sulfur atoms at the ribbon edges and fully relaxing the atomic positions.…”

Section: Resultsmentioning

confidence: 99%

Atomistic Modeling of Morphology and Electronic Properties of Colloidal Ultrathin Bi₂S₃ Nanowires

et al. 2015

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Ultrathin crystalline Bi 2 S 3 nanostructures are studied by first-principles atomistic modeling and supported by experiments. Consistent with previous findings, the theoretical analysis shows that nanowires with lateral sizes as small as a few nanometers are energetically possible. Also, we were able to synthesize ultrathin nanowires by means of a low-cost, nontoxic colloidal route. Transmission electron microscopy data reveal a coherence length of the nanowires exceeding 30 nm. The simulations show that surfaces affect the electronic structure of the material inducing peculiar 1D-like electronic states on the nanowire edges that are located 300 meV above the valence band. Sulfur vacancies are instead responsible for localized states a few hundred millielectronvolts below the conduction band. The possibility of eliminating the surface-induced intragap states is theoretically investigated by passivating the surfaces of the nanowires with carboxylic and amine groups that are commonly employed in colloidal synthesis. Small molecules methylamine and acetic acid are expected to fully passivate the surfaces of the nanowires, removing the edge states and restoring a clean band gap. Present results suggest a possible route for improving optoelectronic properties of Bi 2 S 3 nanostructures by tuning the size of the ligand molecules.

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Native vacancy defects in bismuth sulfide

Cited by 17 publications

References 48 publications

Bi2S3 for Aqueous Zn Ion Battery with Enhanced Cycle Stability

Bi2S3 for Aqueous Zn Ion Battery with Enhanced Cycle Stability

Geometric, Electronic, and Magnetic Properties of MgH₂: Influence of Charged Defects

Atomistic Modeling of Morphology and Electronic Properties of Colloidal Ultrathin Bi₂S₃ Nanowires

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Native vacancy defects in bismuth sulfide

Cited by 17 publications

References 48 publications

Bi2S3 for Aqueous Zn Ion Battery with Enhanced Cycle Stability

Bi2S3 for Aqueous Zn Ion Battery with Enhanced Cycle Stability

Geometric, Electronic, and Magnetic Properties of MgH2: Influence of Charged Defects

Atomistic Modeling of Morphology and Electronic Properties of Colloidal Ultrathin Bi2S3 Nanowires

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Geometric, Electronic, and Magnetic Properties of MgH₂: Influence of Charged Defects

Atomistic Modeling of Morphology and Electronic Properties of Colloidal Ultrathin Bi₂S₃ Nanowires