Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)

• Published in: Solar energy Vol. 162; no. C; pp. 336 - 343
• Main Authors: Bhamu, K.C., Soni, Amit, Sahariya, Jagrati
• Format: Journal Article
• Language: English
• Published: New York Elsevier Ltd 01-03-2018; Pergamon Press Inc; Elsevier
• Subjects: Ab-initio studies; Absorption spectra; Ambient temperature; Cesium; Density functional theory; Dielectrics; Energy gap; Halides; Low temperature; Mathematical analysis; Optical properties; Optoelectronic devices; P-type semiconductors; Palladium; Perovskite; Perovskites; Photovoltaic cells; Solar cells; Solar energy; Temperature effects; Thermoelectric materials; Transport properties; Density functional theory; Ab-initio studies; Transport properties; Optical properties
• ISSN: 0038-092X; 1471-1257
• DOI: 10.1016/j.solener.2018.01.059

•First ever electronic and optical properties of Cs2PdX6 (X = Cl, Br) are computed.•Origin of complex dielectric functions is explained using transitions in energy bands.•Utility in photovoltaic and optoelectronic devices is explored.•Transport properties are computed to identify thermoelectric performance.•ZT calculations shows reasonably good performance for both perovskite materials.
Metal-halide perovskites are rapidly emerging crystalline materials that are reasonably preferred as leading aspirant for applications in optoelectronic and thermoelectric devices. In this paper, we have thoroughly reviewed and performed calculations to reveal optoelectronic and transport properties for a potential newcomer, Cs2PdX6 (X = Cl, Br) termed as Cesium Palladium Halides (CPH). Outcome of present computations are compared with available results and a reasonable agreement is recorded. Energy band gap computations performed reveal indirect band gap of 2.29 eV for Cs2PdCl6, which substantially reduces to 1.22 eV when ‘Cl’ is replaced by ‘Br’. Optical absorption spectra investigations performed here, in the energy range from 3 to 5 eV confirms effective utilization of these compounds in solar cells and other optoelectronic applications. In addition, the transport properties computations performed using semi-classical Boltzmann theory, shows constant pattern of thermo power near ambient temperature range (200–500 K), which admits possible utilization of these compounds as low temperature thermoelectric materials. Performed ZT calculations demonstrates reasonably good thermoelectric performance for both materials, as there exist minor variation (0.1) in the values over wide temperature ranges i.e. from 100 to 800 K. Further, detailed analysis of transport properties predicts p-type semiconducting nature of the present series of materials.