Optoelectronic properties of germanium iodide perovskites AGeI3 (A = K, Rb and Cs): first principles investigations

• Published in: Optical and quantum electronics Vol. 51; no. 7; pp. 1 - 14
• Main Authors: Houari, M., Bouadjemi, B., Matougui, M., Haid, S., Lantri, T., Aziz, Z., Bentata, S., Bouhafs, B.
• Format: Journal Article
• Language: English
• Published: New York Springer US 01.07.2019; Springer Nature B.V
• Subjects: Absorptivity; Approximation; Cesium; Characterization and Evaluation of Materials; Computer Communication Networks; Density functional theory; Dielectric properties; Elastic properties; Electrical Engineering; Energy gap; First principles; Harvesters; Investigations; Lasers; Mathematical analysis; Optical Devices; Optical properties; Optics; Optoelectronics; Perovskites; Photonics; Physics; Physics and Astronomy; Refractivity; Rubidium; Semiconductor; Optoelectronic properties; Density functional theory (DFT); Halide perovskites
• ISSN: 0306-8919; 1572-817X
• DOI: 10.1007/s11082-019-1949-y

In this paper, we have investigated the structural, optoelectronic and elastic properties of AGeI 3 (A = K, Rb and Cs) using the density functional theory with generalized gradient approximation (GGA) for potential exchange correlation. The modified Becke–Johnson (mBJ-GGA) potential approximation is also used for calculating the optoelectronic properties of the material. The results show that the band structure of the perovskites AGeI 3 (have a semiconductor behavior with direct band gap at R–R direction, the gap energy values calculated with mBJ-GGA, for each compound as following: 0.58, 0.63, and 0.71 eV, respectively. The optical properties, such as real and imaginary parts of the dielectric functions, refractive index, reflectivity, conductivity and absorption coefficient are investigated. As results, these compounds are competent candidates photovoltaic application like light harvester.