A review and perspective is presented of the classical, semiclassical and fully quantum routes to the simulation of electrothermal phenomena in ultrascaled silicon nanowire fieldeffect transistors. It is shown that the physics of ultrascaled devices requires at least a coupled electron quantum transport semiclassical heat equation model outlined here. The importance of the local density of states (LDOS) is discussed from classical to fully quantum versions. It is shown that the minimal quantum approach requires selfconsistency with the Poisson equation and that the electronic LDOS must be determined within at least the selfconsistent Born approximation. To bring in this description and to provide the energy resolved local carrier distributions it is necessary to adopt the nonequilibrium Green function (NEGF) formalism, briefly surveyed here. The NEGF approach describes quantum coherent and dissipative transport, Pauli exclusion and nonequilibrium conditions inside the device. There are two extremes of NEGF used in the community. The most fundamental is based on coupled equations for the Green functions electrons and phonons that are computed at the atomically resolved level within the nanowire channel and into the surrounding device structure using a tight binding Hamiltonian. It has the advantage of treating both the nonequilibrium heat flow within the electron and phonon systems even when the phonon energy distributions are not described by a temperature model. The disadvantage is the grand challenge level of computational complexity. The second approach, that we focus on here, is more useful for fast multiple simulations of devices important for TCAD (Technology Computer Aided Design). It retains the fundamental quantum transport model for the electrons but subsumes the description of the energy distribution of the local phonon subsystem statistics into a semiclassical Fourier heat equation that is sourced by the local heat dissipation from the electron system. It is shown that this selfconsistent approach retains the salient features of the fullscale approach. For focus, we outline our electrothermal simulations for a typical narrow Si nanowire gate allaround fieldeffect transistor. The selfconsistent Born approximation is used to describe electronphonon scattering as the source of heat dissipation to the lattice. We calculated the effect of the device selfheating on the current voltage characteristics. Our fast and simpler methodology closely reproduces the results of a more fundamental computeintensive calculations in which the phonon system is treated on the same footing as the electron system. We computed the local power dissipation and "local lattice temperature" profiles. We compared the selfheating using hot electron heating and the Joule heating, i.e., assuming the electron system was in local equilibrium with the potential. Our simulations show that at low bias the source region of the device has a tendency to cool down for the case of the hot electron heating but not for the case of Joule heating. Our methodology opens the possibility of studying thermoelectricity at nanoscales in an accurate and computationally efficient way. At nanoscales, coherence and hot electrons play a major role. It was found that the overall behaviour of the electron system is dominated by the local density of states and the scattering rate. Electrons leaving the simulated drain region were found to be far from equilibrium.
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http://dx.doi.org/10.3390/ma13153326 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. 2020, 152, 044105).
View Article and Find Full Text PDFChemphyschem
January 2025
Changchun University of Technology, No. 3000, Beiyuanda Street, Gaoxinbei District, Changchun, Jilin, China, CHINA.
With the rapid advancement of information technology, the need to achieve ultra-high-density data storage has become a pressing necessity. This study synthesized three hyperbranched polyimides (HBPI-TAPP, HBPI-(Zn)TAPP, and HBPI-(Cu)TAPP) by polymerizing 5,10,15,20-tetrakis(4-aminophenyl)porphyrin (TAPP), which features a cavity for metal ion coordination, with 4,4'-(hexafluoroisopropylidene)diphthalic anhydride (6FDA), to systematically investigate the effect of metal ion species on storage performance. According to the results, memory devices based on HBPI-(Zn)TAPP exhibit volatile SRAM (static random-access memory) characteristics, whereas devices employing HBPI-TAPP and HBPI-(Cu)TAPP demonstrate non-volatile WORM (write-once, read-many) characteristics.
View Article and Find Full Text PDFAdv Mater
January 2025
Eye Institute of Shandong First Medical University, State Key Laboratory Cultivation Base, Shandong Key Laboratory of Eye Diseases, School of Ophthalmology, Shandong First Medical University, Qingdao, 266071, P. R. China.
Multidrug-resistant (MDR) bacteria and their associated biofilms are major causative factors in eye infections, often resulting in blindness and presenting considerable global health challenges. Presently, mechano-bactericidal systems, which combine distinct topological geometries with mechanical forces to physically induce bacterial apoptosis, show promising potential. However, the physical interaction process between current mechano-bactericidal systems and bacteria is generally based on passive diffusion or Brownian motion and lacks the force required for biofilm penetration; thus, featuring low antibacterial efficacy.
View Article and Find Full Text PDFSmall
January 2025
Center of Quantum Materials and Devices, College of Physics, Chongqing University, Chongqing, 401331, China.
Spin-orbit coupling (SOC) induced nontrivial bandgap and complex Fermi surface has been considered to be profitable for thermoelectrics, which, however, is generally appreciable only in heavy elements, thereby detrimental to practical application. In this study, the SOC-driven extraordinary thermoelectric performance in a light 2D material Fe₂S₂ is demonstrated via first-principles calculations. The abnormally strong SOC, induced by electron correlation through 3d orbitals polarization, significantly renormalizes the band structures, which opens the bandgap via Fe 3d orbitals inversion, exposes the second conduction valley with weak electron-phonon coupling, and aligns the energy of Fe 3d and S 3p orbitals with divergent momentum in valence band.
View Article and Find Full Text PDFAdv Mater
January 2025
Department of Physics, Pohang University of Science and Technology, 77, Cheongam-ro, Nam-gu, Pohang, 37673, Korea (the Republic of).
Janus materials, a novel class of materials with two faces of different chemical compositions and electronic polarities, offer significant potential for various applications with catalytic reactions, chemical sensing, and optical or electronic responses. A key aspect for such functionalities is face-dependent electronic bipolarity, which is usually limited by the chemical distinction of terminated surfaces and has not been exploited in the semiconducting regime. Here, it is showed that a Janus and Kagome van der Waals (vdW) material NbTeI has ferroelectric-like coherent stacking of the Janus layers and hosts strong electronic bipolar states in the semiconducting regime.
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