Evaluating hydrogen storage potential of Cs2ABH6: DFT-based approach
In the current investigation, we have implemented first-principles calculations to examine the structural, elastic, electrical and optical characteristics of Cs2ABH6 (AB = AlGa, AlIn, AlTl, NaAl, NaGa, NaIn and TlIn). All of the calculations were performed out using first-principles density function...
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| Format: | Article |
| Language: | English |
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Pensoft Publishers
2025-04-01
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| Series: | Modern Electronic Materials |
| Online Access: | https://moem.pensoft.net/article/136072/download/pdf/ |
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| Summary: | In the current investigation, we have implemented first-principles calculations to examine the structural, elastic, electrical and optical characteristics of Cs2ABH6 (AB = AlGa, AlIn, AlTl, NaAl, NaGa, NaIn and TlIn). All of the calculations were performed out using first-principles density functional theory (DFT). The space group Fm-3m (225) has been used. The computed values of lattice parameters are Cs2AlGaH6: 0.8739 nm, Cs2AlInH6: 0.8923 nm, Cs2AlTlH6: 0.8953 nm, Cs2NaAlH6: 0.8669 nm, Cs2NaGaH6: 0.8688 nm, Cs2NaInH6: 0.8960 nm, Cs2TlGaH6: 0.8938 nm and Cs2TlInH6: 0.9258 nm and also it is observed that the volume and density are inversely associated with each other. In addition, the computed band-gap values for Cs2AlInH6, Cs2AlTlH6, Cs2NaAlH6, Cs2NaGaH6, Cs2NaInH6, Cs2TlGaH6 and Cs2TlInH6 and Cs2YAuCl6 are 1.21, 1.66, 2.58, 1.32, 1.42, 0.94 and 0.91 eV, respectively, which demonstrates the indirect semiconducting nature. Between 0 and 20 eV, optical spectra calculations are made, taking into account the real and imaginary parts of the dielectric function e(?), reflectivity R (?), index of refraction n (?), coefficients of extinction k (?) and absorption a(?). The dielectric function is wide close to the ultraviolet districts (3.10–4.13 eV). The extinction coefficient of the Cs2ABH6 has the ability to worn for implements like Bragg’s reflectors, optical and optoelectronic equipments. The optical parameters of Cs2ABH6 disclose that our working constructions have an elevated dielectric constant, with a greatest absorption in the visible range holding out over 2.45·105 cm-1. All three compounds fulfil the Born stability condition. The gravimetric hydrogen storage capacities of Cs2AlInH6, Cs2AlTlH6, Cs2NaAlH6, Cs2NaGaH6, Cs2NaInH6, Cs2TlGaH6 and Cs2TlInH6 compounds are 1.64, 1.20, 1.88, 1.66, 1.48, 1.02, 1.11 and 1.20 wt.%, respectively. Cs2ABH6 crystals are dynamically stable. |
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| ISSN: | 2452-1779 |