Rationalization of Double Perovskite Oxides as Energy Materials: A Theoretical Insight from Electronic and Optical Properties

Abstract

The quest for clean energy conversion has become one of the most important efforts for tackling the greenhouse effect for a sustainable environment. This involves energy-scavenging processes like photovoltaics and catalysis, which have been manifested using the solar spectrum. For high-efficiency and durable conversion processes, the search for the low-cost, stable, and environment-friendly functional materials is elusive. In the field of solar cells and catalysis, double perovskite oxides (DPOs) have emerged as potential candidates in recent years. Through compositional tuning and band gap engineering, a plethora of materials are being developed for pertinent applications in this field of energy. Oxide perovskites possess the advantage of a high carrier lifetime compared to that with halide perovskites, which can be beneficial for energy applications. In this perspective, we have presented theoretical investigations focusing on the different types of double perovskite oxides based on the composition space in a systematic manner. Corresponding electronic and optical properties are discussed along with a future outlook on the novel routes to find efficient members in this family.

Comprehensive DFT investigation of X2MgSe4 (X = Dy, Tm) spinels for opto-spintronic and thermoelectric devices

“…R(ω) shows fluctuating trend and reaches its highest values for Dy 2 MgSe 4 at 6.42 and Tm 2 MgSe 4 at 8.60 eV. The following formula is utilized to compute R(ω) [48]:…”

B-site disorder driven Griffiths-like phase and electrochemical behavior in Y2NiCrO6 double perovskite

“…Rare earth-based double perovskites, R 2 BB ′ O 6 (where R is rare earth and B and B ′ are transition metal cations) have gained significant attention due to their intriguing functional properties such as optoelectronic, magnetic, electrochemical, * Author to whom any correspondence should be addressed. etc [1][2][3][4]. When the elements B and B ′ in R 2 BB ′ O 6 are distinct; specifically one is a 3d and the other is a 4d or 5d transition metals, they create ordered structures characterized by a well-defined arrangement of cations within the crystal lattice [5].…”

High-Efficiency Lead-Free La2NiMnO6-Based Double Perovskite Solar Cell by Incorporating Charge Transport Layers Composed of WS2, ZnO, and Cu2FeSnS4

“…Until now, several oxide-based perovskite materials, such as La 2 NiMnO 6 (LNMO), Bi 2 CrFeO 6 , Lu 2 NiMnO 6 (LuNMO), and Dy 2 NiMnO 6 (DNMO), have been extensively investigated for their potential utilization in PSC fabrication. This is due to their band gap values, which are identical to that of silicon (approximately 1.1 eV), which make them good candidates to approach or outperform the Shockley–Queisser limit . LNMO double perovskites are a promising contender within the category of oxide-based double perovskites for potential utilization in solar cell applications.…”