An in-depth analysis of the optoelectronics, phonon, mechanical, thermodynamic and transport attributes of lead-free K2TlInX6 (X= I, Br) double perovskites for green energies
In the renewable energy industries, halide double perovskite compounds have become revolutionary materials because of their higher power conversion ability and environmental friendliness. Therefore, in this paper, we have scrutinized the physical traits of halide double perovskites K2TlInX6 (X= I, Br) using a DFT-based code as Wien2K. The ground state parameters for K2TlInX6 (X= I, Br) are analyzed using the GGA functional, whereas the mBJ is employed to analyze the rest of the physical properties. The structural, dynamic and thermodynamic stability are ensured through optimization plots, phonon plots, negative formation energies and tolerance factor for K2TlInX6 (X= I, Br). The studied halides show complete mechanical stability. The elastic anisotropy is analyzed using the ELATE software. Indirect bandgap of 1.43 eV and 2.41 eV are revealed via electronic properties of K2TlInI6 and K2TlInBr6. A comprehensive assessment of the optical attributes of K2TlInX6 (X= I, Br) is done via Kramer’s complex equations. Moreover, the transport attributes are evaluated using the BoltzTraP code. By analyzing K2TlInX6 (X= I, Br)’s structural, mechanical, electrical, optical and transport properties, it is concluded that these halides are feasible to be employed in thermoelectric and optoelectronic devices.
In this paper, we have used the spin-polarized computations to evaluate the physical properties of A2BMoI6 (A=K/Rb; B= Rb/Li). Minimum ground state energy for both compounds is attained via volume…
In the renewable energy industries, halide double perovskite compounds have become revolutionary materials because of their higher power conversion ability and environmental friendliness.…
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