Combined experimental and theoretical investigation of optical, structural, and electronic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">C</mml:mi><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:msub><mml:mi mathvariant="normal">H</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant="normal">Sn</mml:mi><mml:msub><mml:mi>X</mml:mi><mml:mn>3</mml:mn></m

Chiarella, F.; Zappettini, A.; Licci, F.; Borriello, Ivo; Cantele, Giovanni; Ninno, D.; Cassinese, A.; Vaglio, R.

doi:10.1103/physrevb.77.045129

Cited by 143 publications

(72 citation statements)

References 28 publications

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“…At the same time the electronic states associated with the cation define bonding and antibonding bands arranged symmetrically around the band gap and located several electronvolts away from the band edges. An analysis of the electronic charge density shows that, as expected, the cation is singly ionized, and the PbI 3 network is negatively charged [25][26][27] . These observations suggest that the electronic structure of these metal-organic perovskites may be described by removing the cation from the structural model and compensating the negative charge of the PbI 3 network using a positive background.…”

Section: Resultsmentioning

confidence: 99%

Steric engineering of metal-halide perovskites with tunable optical band gaps

et al. 2014

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Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disruptive technology. An attractive feature of perovskite absorbers is the possibility of tailoring their properties by changing the elemental composition through the chemical precursors. In this context, rational in silico design represents a powerful tool for mapping the vast materials landscape and accelerating discovery. Here we show that the optical band gap of metal-halide perovskites, a key design parameter for solar cells, strongly correlates with a simple structural feature, the largest metal-halide-metal bond angle. Using this descriptor we suggest continuous tunability of the optical gap from the mid-infrared to the visible. Precise band gap engineering is achieved by controlling the bond angles through the steric size of the molecular cation. On the basis of these design principles we predict novel low-gap perovskites for optimum photovoltaic efficiency, and we demonstrate the concept of band gap modulation by synthesising and characterising novel mixed-cation perovskites.

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Section: Resultsmentioning

confidence: 99%

Steric engineering of metal-halide perovskites with tunable optical band gaps

et al. 2014

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“…However, one could improve the photovoltaic efficiency, as the electronic properties (in particular, the band gap) can be tuned by a suitable choice of the organic or inorganic components 42,43 . Furthermore, the spin texture of (FA)SnI 3 , due to the tunable Rashba-Dresselhaus effects, may give rise to several unique features in the optical properties, such as generating a magnetophotocurrent with possible spin polarization on breaking the time-reversal symmetry of the bulk spin-split bands by applying an external magnetic field 44,45 .…”

Section: Discussionmentioning

confidence: 99%

Tunable ferroelectric polarization and its interplay with spin–orbit coupling in tin iodide perovskites

et al. 2014

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Ferroelectricity is a potentially crucial issue in halide perovskites, breakthrough materials in photovoltaic research. Using density functional theory simulations and symmetry analysis, we show that the lead-free perovskite iodide (FA)SnI 3 , containing the planar formamidinium cation FA, (NH 2 CHNH 2 ) þ , is ferroelectric. In fact, the perpendicular arrangement of FA planes, leading to a 'weak' polarization, is energetically more stable than parallel arrangements of FA planes, being either antiferroelectric or 'strong' ferroelectric. Moreover, we show that the 'weak' and 'strong' ferroelectric states with the polar axis along different crystallographic directions are energetically competing. Therefore, at least at low temperatures, an electric field could stabilize different states with the polarization rotated by p/4, resulting in a highly tunable ferroelectricity appealing for multistate logic. Intriguingly, the relatively strong spin-orbit coupling in noncentrosymmetric (FA)SnI 3 gives rise to a co-existence of Rashba and Dresselhaus effects and to a spin texture that can be induced, tuned and switched by an electric field controlling the ferroelectric state.

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“…The position of the spectral bands occur in the order λ(3D)>λ(2D)>λ(1D), where λ is the wavelength. They can be prepared from their solutions or from melts in single crystal form or in particulate forms (grinding powders, suspensions in several solvents, and dispersions in several matrices) [6,7,[30][31][32][33][34][35][36][37]. In the particulate forms, the products of the reactions are in equilibrium with their precursors [8][9][10], e.g.…”

Section: Introductionmentioning

confidence: 99%