The structural and electronic changes are investigated in a 3D hybrid perovskite, methylhydrazinium lead chloride (MHyPbCl) from a host/guest perspective as it transitions from a highly polar to less polar phase upon cooling, using first-principles calculations. The two phases vary structurally in the guest (MHy) orientation and the two differently distorted host (lead halide) layers. These findings highlight the critical role of guest reorientation in reducing host distortion at high temperatures, making the former the primary order parameter for the transition, a notable contrast to the case of other hybrid perovskites. This is also confirmed by the dominating contribution of guest reorientation along the transition pathway. Analysis using maximally localized Wannier functions reveals that polarization enhancement upon heating is primarily due to host atoms, particularly of the more distorted octahedral layer. Despite its pivotal role in the transition, the contribution of the guest to polarization is relatively weaker, in contrast to previous suggestions. Furthermore, host distortion induces a significant (∼9%) feedback polarization on the guest. This distortion is also responsible for significantly altering the density of states occupied by the guest closer to band-edges, suggesting a non-trivial contribution of the guest in impacting the optoelectronic properties and exciton binding energies.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/smll.202404493 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A Qualitative Analysis of Unintentional Injuries in Autism Spectrum Disorder.
J Autism Dev Disord
January 2025
Department of Psychology, University of Alabama at Birmingham, AL, Birmingham, USA.
Purpose: Prior research demonstrates that children with autism are more likely to experience unintentional injuries than the general population. Limited research exists on the symptoms or traits directly related to autism and this elevated injury rate, especially from the perspective of families with children with autism. This study used qualitative methodology to elucidate risk factors that may contribute to unintentional injuries in children with autism from the perspective of mothers raising children with autism.
View Article and Find Full Text PDFControlling pseudopolymorphism robust and repetitive solvent-containing supramolecular interactions in urea-based isostructural coordination polymers.
Dalton Trans
January 2025
Department of Inorganic Chemistry, Shahid Beheshti University, 1983969411, Tehran, Iran.
In a systematic study, six pseudopolymorphic coordination polymers containing the ditopic 1,3-di(pyridin-4-yl)urea ligand (4bpu) constructed with d metal cations, possessing the formula {[M(4bpu)I]S} [(M = Zn, Cd and Hg), (S = MeOH or EtOH)], namely Zn-MeOH, Zn-EtOH, Cd-MeOH, Cd-EtOH, Hg- and Hg-EtOH were obtained. The title compounds were characterized by single-crystal X-ray diffraction analysis (SC-XRD), elemental analysis (CHN), FT-IR spectroscopy, thermogravimetric analysis (TGA), and powder X-ray diffraction (PXRD). The diffraction studies show that these compounds are isostructural 1D zig-zag chain coordination polymers which is also confirmed using XPac 2.
View Article and Find Full Text PDFRemodeling of Mitochondria-Endoplasmic Reticulum Contact Sites Accompanies LUHMES Differentiation.
Biomolecules
January 2025
Department of Biology, University of Padua, 35131 Padua, Italy.
Neural progenitor cells (NPCs) are often used to study the subcellular mechanisms underlying differentiation into neurons in vitro. Works published to date have focused on the pathways that distinguish undifferentiated NPCs from mature neurons, neglecting the earlier and intermediate stages of this process. Current evidence suggests that mitochondria interaction with the ER is fundamental to a wide range of intracellular processes.
View Article and Find Full Text PDFInvestigating the Binding Dynamics and Stability of Bovine Serum Albumin with Antibiotics with Acridinedione Dye.
Ann Pharm Fr
January 2025
Department of Chemistry, Sathyabama Institute of Science and Technology, Kamaraj Nagar, Semmancheri, Chennai 600 119, Tamil Nadu, India. Electronic address:
Exploring the energetics and bimolecular interaction of Bovine Serum Albumin (BSA) with various classes and generations of antibiotics in the absence and presence of a resorcinol based acridinedione dye (ADR1) were carried out. The binding stability of BSA-antibiotic complexes decreases on the introduction of ADR1 dye resulting in a positive value of free energy change, accompanied with several unfavourable interactions. Several polar amino acids contributed to the stability of the host-guest complex compared to that of non-polar amino acids, wherein BSA acts as the host, and antibiotics as the guest and ADR1 dye as the competing guest molecule.
View Article and Find Full Text PDFFunctional flexible adsorbents and their potential utility.
Chem Commun (Camb)
January 2025
Bernal Institute, Department of Chemical Sciences, University of Limerick, Limerick V94T9PX, Republic of Ireland.
Physisorbents are poised to address global challenges such as CO capture, mitigation of water scarcity and energy-efficient commodity gas storage and separation. Rigid physisorbents, those adsorbents that retain their structures upon gas or vapour exposure, are well studied in this context. Conversely, cooperatively flexible physisorbents undergo long-range structural transformations stimulated by guest exposure.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!