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

Journal Article · Thu Mar 01 00:00:00 EST 2018 · Solar Energy

DOI:https://doi.org/10.1016/j.solener.2018.01.059· OSTI ID:1478996

Bhamu, K. C. ^[1]; Soni, Amit ^[2]; Sahariya, Jagrati ^[3]

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1. CSIR-National Chemical Lab., Pune (India). Physical and Materials Chemistry Div.; Goa Univ. (India). Dept. of Physics
2. Manipal. Univ. Jaipur, Rajasthan (India). Dept. of Electrical Engineering
3. Manipal Univ. Jaipur, Rajasthan (India). Dept. of Physics

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1478996
• Journal Information: Solar Energy, Vol. 162, Issue C; ISSN 0038-092X
• Publisher: Elsevier
• Country of Publication: United States
• Language: English