Electronic and optical properties of vacancy ordered double perovskites A2BX6 (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

Muhammad Faizan; K C Bhamu; Ghulam Murtaza; Xin He; Neeraj Kulhari; Murefah Mana Al-Anazy; Shah Haidar Khan

doi:10.1038/s41598-021-86145-x

Electronic and optical properties of vacancy ordered double perovskites A₂BX₆ (A = Rb, Cs; B = Sn, Pd, Pt; and X = Cl, Br, I): a first principles study

Sci Rep. 2021 Mar 26;11(1):6965. doi: 10.1038/s41598-021-86145-x.

Authors

Muhammad Faizan^{1

2}, K C Bhamu^{3

4}, Ghulam Murtaza^{5

6}, Xin He⁷, Neeraj Kulhari⁸, Murefah Mana Al-Anazy⁹, Shah Haidar Khan¹⁰

Affiliations

¹ Department of Physics, University of Peshawar, Peshawar, 25120, Pakistan. faizanstd@uop.edu.pk.
² State Key Laboratory of Superhard Materials and School of Materials Science and Engineering, Jilin University, Changchun, 130012, China. faizanstd@uop.edu.pk.
³ Physical and Materials Chemistry Division, CSIR-National Chemical Laboratory, Pune, 411008, India.
⁴ Department of Physics, Gramin Mahila P.G. College, Sikar, Rajasthan, 332024, India.
⁵ Materials Modeling Lab, Department of Physics, Islamia College University, Peshawar, 25120, Pakistan.
⁶ Department of Mathematics & Natural sciences, Prince Mohammad Bin Fahd University, P. O. Box 1664, Alkhobar 31952, Saudi Arabia.
⁷ State Key Laboratory of Superhard Materials and School of Materials Science and Engineering, Jilin University, Changchun, 130012, China.
⁸ Department of Physics, IIS (Deemed To Be University), Jaipur, Rajasthan, 302020, India.
⁹ Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, 1167, Saudi Arabia.
¹⁰ Department of Physics, University of Peshawar, Peshawar, 25120, Pakistan. shkhan@uop.edu.pk.

Abstract

The highly successful PBE functional and the modified Becke-Johnson exchange potential were used to calculate the structural, electronic, and optical properties of the vacancy-ordered double perovskites A₂BX₆ (A = Rb, Cs; B = Sn, Pd, Pt; X = Cl, Br, and I) using the density functional theory, a first principles approach. The convex hull approach was used to check the thermodynamic stability of the compounds. The calculated parameters (lattice constants, band gap, and bond lengths) are in tune with the available experimental and theoretical results. The compounds, Rb₂PdBr₆ and Cs₂PtI₆, exhibit band gaps within the optimal range of 0.9-1.6 eV, required for the single-junction photovoltaic applications. The photovoltaic efficiency of the studied materials was assessed using the spectroscopic-limited-maximum-efficiency (SLME) metric as well as the optical properties. The ideal band gap, high dielectric constants, and optimum light absorption of these perovskites make them suitable for high performance single and multi-junction perovskite solar cells.