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Density Functional Theory Study of Electronic and Optical Properties of Perovskite Derivative Cs3Sb2I9
AbstractWe have systematically investigated the structural, electronic and optical properties of perovskite derivative Cs 3 Sb 2 I 9 under various...
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Ab Initio Studies of the Structures, Electronic and Vibrational Properties of Double Phosphates MCdPO4 (M: Li, Na, Rb, Cs)
AbstractStructural, electronic, and vibrational properties of phosphates LiCdPO 4 , NaCdPO 4 , RbCdPO 4 , CsCdPO 4 are studied by density functional theory...
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Enlightening the impact of TM do** on structural, electronic and magnetic properties of ceria for ReRAM applications: a GGA + U study
Over the last few decades, despite significant advancements in oxide-based ReRAM (resistive random-access memory) devices, science and technology...
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Solid State
We will examine in this section some of the special features of the application of the topology to condensed phase systems, in particular to periodic...
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Polyamide Nanofiltration Membrane from Surfactant-assembly Regulated Interfacial Polymerization of 2-Methylpiperazine for Divalent Cations Removal
Removal of metal ions from water can not only alleviate the scaling problem of domestic and industrial water, but also solve the water safety problem...
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The Pseudo Jahn–Teller effect and NBO analysis for untangling the symmetry breaking in the planar configurations of M2X4+ (M = Si, Ge and X = Cl, Br, I): effect on electronic structure and chemical properties
ContextThe Pseudo Jahn- Teller effect is a significant tool for evaluating molecular distortion and symmetry breaking. The PJT effect associated with...
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Mechanism of trans-Azobenzene Izomerization: Role of the Rydberg 3s-Orbital of the Azo-Group and Phenylaminyl-Type Cations
AbstractAn analysis is performed of data on the trans → cis -photoisomerization of azobenzene ( trans -AB) in light of the Rydberg 3 s orbital ( R 3 s ) of...
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Molecular and electronic structures, bonding analysis, and UV–Vis spectra predictions of quinolino[3,2-b]benzodiazepine and quinolino[3,2-b]benzoxazepine metal transition M(L)2Cl2 and M(L)Cl2 complexes
Density functional theory (DFT) calculations were carried out on ML 2 Cl 2 (M = Co, Ni) and M’LCl 2 (M’= Zn, Cd) and L=(BDQ)...
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Exploring the Mechanical, Electronic, and Optical Properties of Gallium Based LmGaAs2 (Lm = In, Eu, Ta) Chalcopyrites Implications for Photovoltaic Applications: An ab Initio DFT Study
In this study, we present the findings of a comprehensive investigation using first-principles methods to analyze the physical characteristics of the...
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Highly conducting single-molecule topological insulators based on mono- and di-radical cations
Single-molecule topological insulators are promising candidates as conducting wires over nanometre length scales. A key advantage is their ability to...
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Investigation of Pressure-Dependent Electronic and Optical Properties of Double Perovskites Cs2AgXY6 (X = Bi, In; Y = Cl, Br)
The electronic, optical and structural properties of Cs 2 AgXY 6 (X = Bi, In; Y = Cl, Br), were investigated under external pressure (0–50 GPa) using...
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Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CNMIM.PF6) ionic liquid crystal molecules investigated by computational methods
AbstractIn this present work, we calculate the electronic, spectroscopic and nonlinear optical properties (NLO) of N-dialkyl-imidazolium...
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Unactivated C(sp3)-H functionalization via vinyl cations
Direct functionalization of inert C(sp 3 )–H bonds is a topic of immense contemporary interest and exceptional value in organic synthesis. The recent...
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Quantum chemical study in exploring the role of donor→acceptor interactions in 1,3-bis carbene-stabilized guanidinium cations
Guanidinium species are highly basic and hence mostly exist in cationic state. Because these cations carry electron-deficient centers, they can be...
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Electronic, Optical and Thermoelectric Properties of Stable A2LiIO6 (A = Sr, Ba) Lead-Free Double Perovskites for Low-Cost Energy Applications
The new halogen-based non-toxic oxide double perovskites A 2 BIO 6 compounds have attracted considerable research due to their excellent electronic,...
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Structure, Opto-electronic and Thermoelectric Properties of Tetra One Type Structured Compounds AFMgY (A = Ca–Ba and Y = P, As) for Solar Cell and Thermoelectric Applications
Density functional theory (DFT) is used to study the optical, structural, and electrical aspects of tetragonal tetrahedral compounds AFMgY in space...
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DFT Analysis of Structural, Energetic and Electronic Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 1
The present study explores the modification of B 12 N 12 nanocages with first-row transition metals (3d TM atoms) in the configurations: doped (TMB 11 N 12 ,...
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Solid Polymer Electrolytes-Based Composite Cathodes for Advanced Solid-State Lithium Batteries
All-solid-state lithium batteries (ASSLBs) hold immense promise as next-generation energy storage systems. A crucial aspect of ASSLB development lies...
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Applications of macrocycle-based solid-state host–guest chemistry
Macrocyclic molecules have been used in various fields owing to their guest binding properties. Macrocycle-based host–guest chemistry in solution can...
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Synthesis of a Garnet-Type Solid Electrolyte for the All-Solid-State Battery Application
AbstractThe Ga-doped Li 7 La 3 Zr 2 O 12 (LLZO) solid state electrolyte (SSE) is synthesized via the solid-state reaction. The structural study of the SSE...
