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This paper studies the performance of time-dependent density-functional theory (TDDFT) for calculating the dielectric function of semiconductors and insulators at finite momentum transfer, comparing against the standard Bethe-Salpeter…

Materials Science · Physics 2025-03-03 Didarul Alam , Jiuyu Sun , Carsten A. Ullrich

Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…

Chemical Physics · Physics 2019-12-20 Yaolong Zhang , Reinhard J. Maurer , Bin Jiang

We develop a mathematical framework to analyze electrochemical impedance spectra in terms of a distribution of diffusion times (DDT) for a parallel array of random finite-length Warburg (diffusion) or Gerischer (reaction-diffusion) circuit…

Chemical Physics · Physics 2018-03-21 Juhyun Song , Martin Z. Bazant

This letter reports high-performance $\mathrm{\beta} Ga2O3 thin channel MOSFETs with T-gate and degenerately doped source/drain contacts regrown by MOCVD. Gate length scaling (LG= 160-200 nm) leads to a peak drain current (ID,MAX) of 285…

We study dielectric breakdown in a semi-classical bond percolation model for nonlinear composite materials introduced by us and the related breakdown exponent near the percolation threshold in two dimensions. The breakdown exponent after…

Condensed Matter · Physics 2015-06-25 Abhijit Kar Gupta , Asok K. Sen

An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…

Mesoscale and Nanoscale Physics · Physics 2015-05-27 Y. Wang , C. -Y. Yam , G. H. Chen , Th. Frauenheim , T. A. Niehaus

Charge or spin-qubits can be realized by using gate-defined quantum dots (QDs) in semiconductors in a similar fashion to the processes used in CMOS for conventional field-effect transistors or more recent fin FET technology. However, to…

Mesoscale and Nanoscale Physics · Physics 2025-02-07 Sinan Bugu , Sheshank Biradar , Alan Blake , CheWee Liu , Maksym Myronovd , Ray Duffy , Giorgos Fagas , Nikolay Petkov

Employing time-resolved photoelectron spectroscopy we analyze the relaxation dynamics of hot electrons in the charge density wave / Mott material 1T-TaS_2. At 1.2 eV above the Fermi level we observe a hot electron lifetime of 12 +- 5 fs in…

Strongly Correlated Electrons · Physics 2020-07-01 Isabella Avigo , Friedemann Queisser , Ping Zhou , Manuel Ligges , Kai Rossnagel , Ralf Schützhold , Uwe Bovensiepen

Field-effect transistors (FETs) with single gates are adversely affected by short channel effects such as drain-induced barrier lowering (DIBL) and increases in the magnitude of sub-threshold swing as the channel length is reduced.…

Materials Science · Physics 2026-04-22 Chankeun Yoon , Juhan Ahn , Yuchen Zhou , Jaydeep P. Kulkarni , Ananth Dodabalapur

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…

Materials Science · Physics 2019-01-15 Tuomas P. Rossi , Mikael Kuisma , Martti J. Puska , Risto M. Nieminen , Paul Erhart

We use a frequency-dependent electro-optic technique to measure the hole mobility in small molecule organic semiconductors, such as 6,13 bis(triisopropylsilylethynyl)-pentacene. Measurements are made on semiconductor films in bottom gate,…

Materials Science · Physics 2012-12-20 Emily G. Bittle , Joseph W. Brill , Joseph P. Straley

We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…

Materials Science · Physics 2013-12-09 Dirk Hofmann , Heiko Appel , Massimiliano Di Ventra , Stephan Kümmel

Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron…

Ultra-thin (UT) oxide semiconductors are promising candidates for back-end-of-line (BEOL) compatible transistors and monolithic three-dimensional integration. Experimentally, UT indium oxide (In$_2$O$_3$) field-effect transistors (FETs)…

Applied Physics · Physics 2023-11-07 Linqiang Xu , Lianqiang Xu , Jun Lan , Yida Li , Qiuhui Li , Aili Wang , Ying Guo , Yee Sin Ang , Ruge Quhe , Jing Lu

We investigate the discrete time crystal (DTC) phase in a qubit ensemble, periodically driven by its interaction with either a photon or a transmon field, which is prone to dissipative leakage. We find this DTC to be robust against changes…

Quantum Physics · Physics 2024-07-09 Tanaya Ray , Shuva Mondal , Ujjwal Sen

The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…

Chemical Physics · Physics 2015-06-16 Rulin Wang , Dong Hou , Xiao Zheng

The response of a model micro-electrochemical system to a time-dependent applied voltage is analyzed. The article begins with a fresh historical review including electrochemistry, colloidal science, and microfluidics. The model problem…

Soft Condensed Matter · Physics 2009-11-10 Martin Z. Bazant , Katsuyo Thornton , Armand Ajdari

Wide bandgap oxide semiconductors are very promising channel candidates for next-generation electronics due to their large-area manufacturing, high-quality dielectrics, low contact resistance, and low leakage current. However, the absence…

Mesoscale and Nanoscale Physics · Physics 2024-08-15 Linqiang Xu , Liya Zhao , Chit Siong Lau , Pan Zhang , Lianqiang Xu , Qiuhui Li , Shibo Fang , Yee Sin Ang , Xiaotian Sun , Jing Lu

We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…

Mesoscale and Nanoscale Physics · Physics 2009-11-13 V. Turkowski , C. A. Ullrich

This paper proposes a fast time-domain boundary element method (TDBEM) to solve three-dimensional transient electromagnetic scattering problems regarding perfectly electric conductors in the classical marching-on-in-time manner. The…

Computational Physics · Physics 2023-03-10 Toru Takahashi