A theoretical study of the structural, thermoelectric, and spin‐orbit coupling influenced optoelectronic properties of CsTmCl3 halide perovskite

• Published in: International journal of quantum chemistry 2020-04, Vol.120 (7), p.n/a
• Main Authors: Ali, Malak Azmat, Alam, Neda, Ali, Sonbal, Dar, Sajad Ahmad, Khan, Afzal, Murtaza, G., Laref, A.
• Format: Article
• Language: English
• Subjects: band structure; Chemistry; Coupling; CsTmCl3; Density functional theory; Energy gap; First principles; first principles study; Mathematical analysis; Optical properties; Optoelectronics; Perovskites; Physical chemistry; Quantum physics; Room temperature; SOC; spin‐orbit coupling; Thermoelectric materials; thermoelectric properties; Thermoelectricity; Transport properties
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.26141

This first principles study explores the structural, electronic, optical, and thermoelectric properties of the CsTmCl3 halide perovskite using density functional theory. The structural and thermoelectric properties are calculated without considering the spin‐orbit coupling (SOC), while both the electronic and optical properties are calculated with and without the SOC effect. A comparison of the results obtained with and without SOC reveals that inclusion of the SOC effect reduces the band gap from 1.18 to 0.99 eV due to shifting of the Tm‐d states toward the Fermi level. However, direct nature of the band gap remains the same in both the cases. The effect of SOC on the optical properties is, however, only visible in shifting of the third characteristic peak to lower energies. Strong optical absorption in the visible and ultraviolet regions shows effectiveness of CsTmCl3 in the optical devices working in these regions. Moreover, the calculated transport properties reveal CsTmCl3 as a useful thermoelectric material at room temperature. This study explores the structural, electronic, optical, and thermoelectric properties of the CsTmCl3 halide perovskite at the DFT level. The direct nature of the band gap is confirmed, and the inclusion of spin‐orbit coupling reduces the gap from 1.18 to 0.99 eV due to shifting of the Tm‐d states toward the Fermi level.