Lead-Free Semiconductors with High Absorption: Insight into the Optical Properties of K2GeSnBr6 and K2GeSnI6 Halide Double Perovskites

Houari, M.; Bouadjemi, B.; Abbad, A.; Lantri, T.; Haid, S.; Benstaali, W.; Matougui, M.; Bentata, S.

doi:10.1134/s0021364020180010

Cited by 47 publications

(8 citation statements)

References 38 publications

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“…The obtained values of the calculated formation energy for Li 2 BeX (X=Ge, Si and Sn) are listed in table 1, compared with the theoretical data available for similar lithium-based materials [29][30][31]. The computed values of the formation energy are all negative, this sign implies that these compounds are thermodynamically stable, which confirms that they are more likely to form during synthesis [28,32]. Additionally, the phonon dispersion curves and phonon density of states (PDOS) calculation are carried out, using Phonopy code for each atom of the compound Li 2 BeX (X=Si, Ge and Sn).…”

Section: Structural Properties and Phonon Dynamicsmentioning

confidence: 72%

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Bouadi¹,

Lantri²,

Mesbah³

et al. 2022

Phys. Scr.

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The Full Potential-Linearized Augmented Plane Wave (FP-LAPW) is employed into density functional theory (DFT) within WIEN2k package to explore and investigate the thermoelectric, mechanical, electronic and structural properties of full-Heusler alloys Li2BeX (X = Si, Ge and Sn) were explored. The exchange and correlation potential are treated by different approximations: the generalized gradient approximation with Perdew–Burke–Ernzerhof scheme (GGA-PBE) and Tran–Blaha modified Becke–Johnson (mBJ-GGA). The results achieved for the electronic properties show that these compounds are semiconductor in nature with an indirect band gap, of values: 0.60 eV, 0.55 eV and 0.24 eV for Li2BeSi, Li2BeGe and Li2BeSn, respectively. In addition, these materials are mechanically stable owing to the fact that the conditions required for this mechanical stability satisfy Born’s criteria, and are of a brittle nature due to the calculated values of the ratios (B/G), on the other hand, these compounds are dynamically stable due to the non-presence of negative frequencies following the detailed study of phonons. These compounds are characterized by a high figure of merit (ZT) (close to unity) and high Seebeck coefficient (S), making them promising candidates for thermoelectric applications.

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Section: Structural Properties and Phonon Dynamicsmentioning

confidence: 72%

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

Bouadi¹,

Lantri²,

Mesbah³

et al. 2022

Phys. Scr.

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“…The L ( ω ), n ( ω ), and R ( ω ) can be described by eqn (7)–(9), 69–71 and the results are plotted in Fig. 8.…”

Section: Resultsmentioning

confidence: 99%

A DFT study on the stability and optoelectronic properties of Pb/Sn/Ge-based MA₂B(SCN)₂I₂ perovskites

Liu

Zhao

et al. 2022

New J. Chem.

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“…In the pursuit of theoretically evaluating the potential for experimental synthesis and determining the resistance of these compounds to spontaneous decomposition into other binary or elemental phases, we computed the enthalpy of formation energy, denoted as 27…”

Section: Crystallographic Structures and Magnetic Ground Statesmentioning

confidence: 99%

Control of spin on ferromagnetism and thermoelectric properties of K₂GeMnX₆ (X = Cl, Br, I) halide perovskites: emerging candidates for semiconductor spintronics and thermoelectric applications

Sofi,

Khan,

Khan

2024

Mater. Adv.

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Lead-Free Semiconductors with High Absorption: Insight into the Optical Properties of K2GeSnBr6 and K2GeSnI6 Halide Double Perovskites

Cited by 47 publications

References 38 publications

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A DFT study on the stability and optoelectronic properties of Pb/Sn/Ge-based MA₂B(SCN)₂I₂ perovskites

Control of spin on ferromagnetism and thermoelectric properties of K₂GeMnX₆ (X = Cl, Br, I) halide perovskites: emerging candidates for semiconductor spintronics and thermoelectric applications

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Lead-Free Semiconductors with High Absorption: Insight into the Optical Properties of K2GeSnBr6 and K2GeSnI6 Halide Double Perovskites

Cited by 47 publications

References 38 publications

A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A new semiconducting full Heusler Li2BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A DFT study on the stability and optoelectronic properties of Pb/Sn/Ge-based MA2B(SCN)2I2 perovskites

Control of spin on ferromagnetism and thermoelectric properties of K2GeMnX6 (X = Cl, Br, I) halide perovskites: emerging candidates for semiconductor spintronics and thermoelectric applications

Contact Info

Product

Resources

About

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A new semiconducting full Heusler Li₂BeX (X = Si, Ge and Sn): first-principles phonon and Boltzmann calculations

A DFT study on the stability and optoelectronic properties of Pb/Sn/Ge-based MA₂B(SCN)₂I₂ perovskites

Control of spin on ferromagnetism and thermoelectric properties of K₂GeMnX₆ (X = Cl, Br, I) halide perovskites: emerging candidates for semiconductor spintronics and thermoelectric applications