Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight

Abstract

Organic-inorganic hybrid halide perovskites compounds are emerging as new materials with great potential for efficient solar cells. This paper explores the possibility of increasing their photovoltaic efficiency through sub-bandgap absorption by way of the in gap band (IGB) concept. Thus, we assess the formation of an in gap band as well as its effect on the absorption features of Organic-inorganic hybrid halide perovskites CH3NH3PbI3 (MAPI). For this task, we use density functional theory (DFT) as well as many-body perturbation methods along to spin-orbit coupling (SOC) to study structural, energetic and electronic properties of partially Cr-substituted MAPI perovskites (CH3NH3Pb1−xCrxI3). Our results reveal that Cr replacement does not lead to an important cell distortion, while the energetic of the substitution process evidences the possibility of obtaining Cr-substituted perovskite. The analysis of the electronic structure shows that Cr 3d-orbitals induce new electronic states in the host semiconductor bandgap, which fulfill the requirements to be considered as an IGB. Precise many-body perturbation methods in G0W0 approach provided an accurate description on the electronic structures as well as the position of the IGB. In short, Pb replacement by Cr could be useful for improved absorption features through new sub-bandgap transitions across the in gap band.

Halide Perovskites: Thermal Transport and Prospects for Thermoelectricity

“…Approaches like surface doping and applicability of advanced doping concept such as hyper‐doping need to be explored for improving the transport properties. [ 157–159 ]…”

A Novel Family of Polyiodo‐Bromoantimonate(III) Complexes: Cation‐Driven Self‐Assembly of Photoconductive Metal‐Polyhalide Frameworks

“…Although these results are very inspiring and interesting from the point of view of chemistry of both p‐block metals and halogens, and this work can be expanded, we could not find consequent studies in this field. Attempting to fill this gap, we decided to investigate behavior of bromoantimonate (III)/HBr systems in presence of I 2 assuming that: 1) Sb III cannot be oxidized into Sb V by I 2 , 2) mixed bromide/polyiodide complexes may form, which, considering the enhanced ability of iodine to build extended polyhalide units, might attain higher dimensionality, and 3) these compounds might display narrow optical band gaps, which are attractive for designing iodometalate‐based solar cells …”

V-Substituted ZnIn2S4: A (Visible+NIR) Light-Active Photocatalyst

“…The idea is based on a claim made by Luque and Martí [27] that by introducing intermediate levels in photovoltaic cells it may be possible, in theory, to enhance by more than 50% the solar efficiency of such systems. In the past, our group has addressed, using DFT calculations, the possibility of achieving such an electronic structure [28][29][30][31][32][33]; using photocatalysis, this has then proven to be the case in a couple of examples [31,34], while promising experimental results indicating that a similar electronic structure has been achieved have been provided recently [35].…”