<i>Ab initio</i> design of CsSn(XxY 1−x)3 (X and Y = Cl, Br, and I) perovskites for photovoltaics

Deb, Arpan Krishna; Kumar, Vijay

doi:10.1063/1.4927503

Cited by 18 publications

(11 citation statements)

References 24 publications

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“…Interestingly, there is a striking similarity of these features with the band structure of the organometallic [40] perovskites which have been found to be very good for solar cell applications and which are currently attracting wide attention due to their high efficiency. A similar behavior of the band structure has been found in inorganic [41] perovskites. Also one can see a large density of states near the VB maximum (VBM) and CB minimum (CBM) for these materials which resembles the properties of phosphorene and arsenene [13].…”

Section: Electronic Structure Of One Two and Three Layers Of Sns Ansupporting

confidence: 80%

Bandgap engineering in semiconducting one to few layers of SnS and SnSe

Deb

Kumar

2016

Physica Status Solidi (b)

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Ab initio calculations on one, two, and three layers of SnS and SnSe compound semiconductors show that they all have indirect band gap similar to bulk and it varies in the range of ∼0.5–1.6 eV within the generalized gradient approximation due to quantum confinement as well as structural relaxations. In two‐dimensional structures, the difference between the direct and the indirect band gap is very low and in the case of a SnS bilayer, this difference is minimum. Further, the band gaps calculated with HSE06 functional are in good agreement with the experimental results available for bulk and single layer. The total and projected densities of states show that the top of the valence band arises from the hybridization of Sn 5s and chalcogen p valence orbitals while the bottom of the conduction band has predominantly Sn 5p character. The effective mass of electrons and holes are found to be small. These features are similar to the recently discovered perovskite materials for photovoltaics with high efficiency and suggest that SnS and SnSe layered materials are also promising for photovoltaics. Further calculations on bulk and layers of GeS and GeSe are reported and the results are compared with those of SnS and SnSe structures.

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Section: Electronic Structure Of One Two and Three Layers Of Sns Ansupporting

confidence: 80%

Bandgap engineering in semiconducting one to few layers of SnS and SnSe

Deb

Kumar

2016

Physica Status Solidi (b)

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“…By means of a simple cubic unit cell it would not be possible to address these three aspects. This term has been employed in previous theoretical studies. − Therefore, the following compositions were chosen: Cs x MA 1– x PbI 3 , MA x FA 1– x Sn 0.50 Pb 0.50 I 3 , and MA x FA 1– x PbBr 2.50 I 0.50 , where x = 0.0, 0.25, 0.50, 0.75, and 1.00.…”

Section: Theoretical Approach and Computational Detailsmentioning

confidence: 99%

Theoretical Investigation of the Role of Mixed A⁺ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys

Santos

Ornelas−Cruz

Dias

et al. 2023

ACS Appl. Energy Mater.

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Experimental studies have demonstrated the importance of the combination of different chemical species at the A-, B-, or X-sites in metal-halide ABX3 perovskites to improve the performance of perovskite solar cells (PSCs). However, from our understanding, further efforts at the atomistic scale are required to unveil the role of alloying in PSCs. Here, we performed a density functional theory investigation on perovskite alloy materials, namely, Cs x MA1–x PbI3, MA x FA1–x Sn0.50Pb0.50I3, and MA x FA1–x PbBr2.50I0.50 (x = 0.00, 0.25, 0.50, 0.75, 1.00). Equilibrium orthorhombic supercell structures were obtained for all systems with distorted octahedral environments, in which the magnitude depends on the chemical species. Besides, energetically stable crystals, in comparison with the parent structures, were found only for Cs x MA1–x PbI3, even though the remaining alloys presented stronger bonds. Furthermore, we addressed the role of the spin–orbit coupling effects to the electronic structure, which was critical to estimate the power conversion efficiency (PCE) with radiative recombinations, e.g., a PCE exceeding 23% was obtained. From our analyses, alloys with Cs content stood out as the best photovoltaic material.

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“…Compared with the longer Pb–X bond in lead perovskites, the shorter Sn–X bond means a relatively larger degree of orbital overlap, thus Sn 5s and X p have a stronger antibonding coupling, which leads to a narrower band gap. Previous studies have reported that Sn-based perovskites have a direct band gap ranging from 0.75 to 1.3 eV and higher charge mobility (10 2 –10 3 cm 2 /V·s) compared to the Pb-based perovskites (10–10 2 cm 2 /V·s), very suitable for photovoltaic applications. , However, to the best of our knowledge only a few studies reported Sn-based solar cell efficiency greater than 13%. − Among them, Ning et al achieved the highest efficiency of 14.6% by controlling the crystal orientation, but it is still far behind the 25.6% efficiency record of Pb-based devices . The main reason for the lower efficiency is the poor film quality, because Sn 2+ is easily oxidized to Sn 4+ spontaneously.…”

Section: Advantages Of Metal Halide Semiconductorsmentioning

confidence: 99%

Metal Halide Semiconductors beyond Lead-Based Perovskites for Promising Optoelectronic Applications

Wang¹,

Li²,

Xing³

et al. 2021

J. Phys. Chem. Lett.

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In recent decades, metal halide semiconductors represented by lead-based halide perovskites have shown broad potential in optoelectronic applications. This family of semiconductors differs from traditional tetrahedral semiconductors in crystalline structure, chemical bonding, electronic-structure features, optoelectronic properties, as well as material fabrication method. At present, difficulties arising from both intrinsic material properties (including Pb toxicity and long-term stability) and technological aspects hinder their large-scale commercialization. In this Perspective, we focus on up-and-coming lead-free metal halide semiconductors toward high-performance optoelectronic applications. We start by outlining the advantages of metal halide semiconductors and their physical and chemical underpinnings. We then review composition and structure, electronic structure, optoelectronic properties, and device applications according to classification into three material categories, i.e., three-dimensional halide perovskites, low-dimensional perovskites and perovskite-like materials, and materials beyond perovskites. We conclude with an outlook on the challenges and opportunities of metal halide semiconductors and the future development of the field.

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Ab initio design of CsSn(XxY 1−x)3 (X and Y = Cl, Br, and I) perovskites for photovoltaics

Cited by 18 publications

References 24 publications

Bandgap engineering in semiconducting one to few layers of SnS and SnSe

Bandgap engineering in semiconducting one to few layers of SnS and SnSe

Theoretical Investigation of the Role of Mixed A⁺ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys

Metal Halide Semiconductors beyond Lead-Based Perovskites for Promising Optoelectronic Applications

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Ab initio design of CsSn(XxY 1−x)3 (X and Y = Cl, Br, and I) perovskites for photovoltaics

Cited by 18 publications

References 24 publications

Bandgap engineering in semiconducting one to few layers of SnS and SnSe

Bandgap engineering in semiconducting one to few layers of SnS and SnSe

Theoretical Investigation of the Role of Mixed A+ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys

Metal Halide Semiconductors beyond Lead-Based Perovskites for Promising Optoelectronic Applications

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Theoretical Investigation of the Role of Mixed A⁺ Cations in the Structure, Stability, and Electronic Properties of Perovskite Alloys