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Nonlinear Optical Properties of the Topological Material BiSe Family for the Application of an Ultrafast Pulse Laser Based on the Occupied and Unoccupied Band Structures.
J Phys Chem Lett
November 2024
Centre for Quantum Physics, Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), School of Physics, Beijing Institute of Technology, Beijing 100081, China.
The BiSe family can exhibit many intriguing topological insulator properties, including a narrow bandgap and strong surface states, which show excellent nonlinear optical properties. Thinning bulk BiSe family materials to create a low-cost photoelectric modulation device and explaining the mechanisms of nonlinear optical differences in different types of materials remain challenges. Based on liquid-phase exfoliation technology and tapered fiber, this work prepared optoelectronic modulation devices for various samples within the BiSe family, quantitatively compared their nonlinear optical properties, and analyzed the sources of differentiation using the occupied and unoccupied multiband structure theory.
View Article and Find Full Text PDFTheoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of KVO, NaVO and ZnVO: a first-principles study.
RSC Adv
October 2024
Department of Chemistry, Government College University Faisalabad Pakistan
First-principles density functional investigations of the structural, electronic, optical and thermodynamic properties of KVO, NaVO and ZnVO were performed using generalized gradient approximation (GGA) ultrasoft pseudopotential and density functional theory (DFT). Their electronic structure was analyzed with a focus on the nature of electronic states near band edges. The electronic band structure revealed that between 6% Fe and 6% Co, 6% Co significantly tuned the band gap with the emergence of new states at the gamma point.
View Article and Find Full Text PDFBand-Edge Mixture Engineered Giant and Switchable Shift Current Generation.
Nano Lett
October 2024
School of Physics, Northwest University, Xi'an 710127, China.
Two-dimensional materials have enormous development prospects in the bulk photovoltaic effect (BPVE). The enhancement and manipulation of the BPVE are some of the key roles of its various applications. Through a simplified Hamiltonian model, this work shows that a substantial band mixture between occupied and unoccupied states could produce a large optical absorption rate with trivial topological features, resulting in a significantly enhanced shift current generation.
View Article and Find Full Text PDFPhotophysical properties of donor (D)-acceptor (A)-donor (D) diketopyrrolopyrrole (A) systems as donors for applications to organic electronic devices.
J Comput Chem
December 2024
Departamento de Química, Instituto Militar de Engenharia, Rio de Janeiro, Brazil.
Fourteen substituted diketopyrrolopyrrole (DPP) molecules in a donor (D)-acceptor (DPP)-donor (D) arrangement were designed. We employed density functional theory, time-dependent DFT, DFT-MRCI and the ab initio wave function second-order algebraic diagrammatic construction (ADC(2)) methods to investigate theoretically these systems. The examined aromatic substituents have one, two, or three hetero- and non-hetero rings.
View Article and Find Full Text PDFExploring Aromaticity Effects on Electronic Transport in Cyclo[n]carbon Single-Molecule Junctions.
Molecules
August 2024
Key Laboratory for the Physics and Chemistry of Nanodevices, School of Electronics, Peking University, Beijing 100871, China.
Cyclo[n]carbon (C) is one member of the all-carbon allotrope family with potential applications in next-generation electronic devices. By employing first-principles quantum transport calculations, we have investigated the electronic transport properties of single-molecule junctions of C, with n = 14, 16, 18, and 20, connected to two bulk gold electrodes, uncovering notable distinctions arising from the varying aromaticities. For the doubly aromatic C and C molecules, slightly deformed complexes at the singlet state arise after bonding with one Au atom at each side; in contrast, the reduced energy gaps between the highest occupied and the lowest unoccupied molecular orbitals due to the orbital reordering observed in the doubly anti-aromatic C and C molecules lead to heavily deformed asymmetric complexes at the triplet state.
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