Ab initio phase diagram of WSe based on crystal structure prediction

Zhu, Cuan-Cuan; Wang, Haiyan; Zhang, Xiu-Lu; Liu, Zhongli

doi:10.1016/j.commatsci.2020.109732

Cited by 3 publications

(1 citation statement)

References 47 publications

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“…Fifteen structures with low enthalpy are picked up. , The difference of enthalpy between the metastable structure and the lowest energy structure is within 100 meV/atom, as listed in Table S1. We then calculated the phonon dispersion spectra for all 15 of these structures; the results of the phonon calculations are presented in Figure S1.…”

Section: Resultsmentioning

confidence: 99%

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI₄

Wang

Bao

Wang

et al. 2021

Crystal Growth & Design

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Ternary metal halides are important photoelectric materials with proven high performance as absorber layers in solar cells. In this paper, we explore the crystal structures of the low-cost, nontoxic, earth-abundant absorber CuBiI4 belonging to Bi-based copper halide (CuBiI). By performing a global search for minimum energy structures based on the evolutional genetic algorithm, fifteen crystal structures of CuBiI4 with low energy are predicted. The energetics and mechanical and dynamical stability of these structures are comprehensively investigated. The calculation results show that two P1̅(P1̅ – II; P1̅ – III) structures and one P21/m structure are energetically favorable and have good dynamical and mechanical stability. The simulated X-ray diffraction curves of the P21/m structure are highly consistent with the experimental data. Meanwhile, the three CuBiI4 structures all have high photoelectric conversion efficiency (greater than 17%), indicating their potential as absorption layer materials for high-performance solar cells.

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Section: Resultsmentioning

confidence: 99%

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI₄

Wang

Bao

Wang

et al. 2021

Crystal Growth & Design

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Novel ReSe semiconductor designed by structure prediction and phase diagram calculation

Zhu

Liu

et al. 2021

J Mater Sci

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Energy landscapes in inorganic chemistry

Schön

2023

Comprehensive Inorganic Chemistry III

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Ab initio phase diagram of WSe based on crystal structure prediction

Cited by 3 publications

References 47 publications

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI₄

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI₄

Novel ReSe semiconductor designed by structure prediction and phase diagram calculation

Energy landscapes in inorganic chemistry

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Ab initio phase diagram of WSe based on crystal structure prediction

Cited by 3 publications

References 47 publications

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI4

Novel ReSe semiconductor designed by structure prediction and phase diagram calculation

Energy landscapes in inorganic chemistry

Contact Info

Product

Resources

About

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI₄

Revealing the Potential Crystal Structures of Earth-Abundant Nontoxic Photovoltaic CuBiI₄