Optoelectronic Properties of Chalcogenide Perovskites by Many-Body Perturbation Theory

Kumar, Manish; Singh, Arunima; Gill, Deepika; Bhattacharya, Saswata

doi:10.48550/arxiv.2103.17264

Cited by 1 publication

(3 citation statements)

References 32 publications

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“…where coupling constant α quantifies the electron-phonon coupling, m * is the effective mass of electron, m e is the rest mass of the electron, h is Planck's constant, c is the speed of light, ω LO (in [cm −1 ] units) is the optical phonon frequency, 1/ε * is the ionic screening parameter (1/ε * = 1/ε ∞ -1/ε static were, ε static and ε ∞ are static and high frequency dielectric constant) and R y is the Rydberg energy. We have observed that electron-phonon coupling constant of considered RP phases (Table6), are smaller than that of their bulk BaZrS 3 38 . Further, using the extended form of Frohlich's polaron theory, given by Feynman, the effective mass of polaron (m P ) 49 is defined as:…”

Section: S5 In Si)mentioning

confidence: 77%

“…It should be noted that in bulk BaZrS 3 ionic contribution to dielectric constant has been observed to be negligible 38 , whereas in RP phases significant role of ionic contribution to dielectric has been observed. 43 .…”

Section: S5 In Si)mentioning

confidence: 94%

“…It is well known that exciton lifetime is inversely proportional to the width of the exciton peak. Hence, change in the feature of exciton peak greatly This is why in the latter, no significant anisotropy is observed 38 .…”

Section: S5 In Si)mentioning

confidence: 96%

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Exploring Exciton and Polaron Dominated Photo-physical Phenomena in Ruddlesden-Popper Phases of Ban+1ZrnS3n+1 (n=[1-3]) from Many Body Perturbation Theory

Gill,

Singh,

Jain

et al. 2021

Preprint

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Ruddlesden-Popper (RP) phases of Ba n+1 Zr n S 3n+1 (n=[1-3]) are evolved as new promising class of chalcogenide perovskites in the field of optoelectronics, especially in solar cells.However, detailed studies regarding its optical, excitonic, polaronic and transport properties are hitherto unknown. Here, we have explored the excitonic and polaronic effect in RP phases of Ba n+1 Zr n S 3n+1 (n=[1-3]) using several first-principles based state-of-the-art methodologies under the framework of Many Body Perturbation Theory. Unlike it's bulk counterpart, the optical and excitonic anisotropy are observed in Ba n+1 Zr n S 3n+1 (n=[1-3]) RP phases. From Wannier-Mott approach, we show that in the RP phases of this class of chalcogenide perovskites, capturing the ionic contribution to the dielectric constant is important. We report significant ionic contribution and relatively smaller electron-phonon coupling constant for Ba n+1 Zr n S 3n+1 in comparison to the bulk BaZrS 3 . The exciton binding energy is found to be dependent on the presence of large electron-phonon coupling. The charge carrier mobility is maximum in Ba 2 ZrS 4 , computed employing deformation potential of the same. As per our analysis, the optical phonon modes are observed to dominate the acoustic phonon modes, leading to decrease in polaron mobility on increasing n in Ba n+1 Zr n S 3n+1 (n=[1-3]).

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Section: S5 In Si)mentioning

confidence: 77%

Section: S5 In Si)mentioning

confidence: 94%