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Charge transport in high-mobility conjugated polymers and molecular semiconductors
Conjugated polymers and molecular semiconductors are emerging as a viable
semiconductor technology in industries such as displays, electronics, renewable energy …
semiconductor technology in industries such as displays, electronics, renewable energy …
Molecular semiconductors for logic operations: dead‐end or bright future?
The field of organic electronics has been prolific in the last couple of years, leading to the
design and synthesis of several molecular semiconductors presenting a mobility in excess of …
design and synthesis of several molecular semiconductors presenting a mobility in excess of …
Perturbo: A software package for ab initio electron–phonon interactions, charge transport and ultrafast dynamics
Perturbo is a software package for first-principles calculations of charge transport and
ultrafast carrier dynamics in materials. The current version focuses on electron–phonon …
ultrafast carrier dynamics in materials. The current version focuses on electron–phonon …
First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
One of the fundamental properties of semiconductors is their ability to support highly tunable
electric currents in the presence of electric fields or carrier concentration gradients. These …
electric currents in the presence of electric fields or carrier concentration gradients. These …
First-principles predictions of Hall and drift mobilities in semiconductors
Carrier mobility is at the root of our understanding of electronic devices. We present a unified
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …
methodology for the parameter-free calculations of phonon-limited drift and Hall carrier …
Exciton-phonon interaction and relaxation times from first principles
Electron-phonon interactions are key to understanding the dynamics of electrons in
materials and can be modeled accurately from first principles. However, when electrons and …
materials and can be modeled accurately from first principles. However, when electrons and …
Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in Perovskite from First Principles
Structural phase transitions and soft phonon modes pose a long-standing challenge to
computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we …
computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we …
Interface Engineering in Organic Electronics: Energy‐Level Alignment and Charge Transport
Organic light‐emitting diodes (OLEDs) and organic solar cells are new members of trillion‐
dollar semiconductor industry. The structure of these devices generally consists of a stack of …
dollar semiconductor industry. The structure of these devices generally consists of a stack of …
Wannier-function software ecosystem for materials simulations
Over the past two decades, following the early developments on maximally localized
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …
Wannier functions, an ecosystem of electronic-structure simulation techniques and software …
Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
First-principles calculations of e-ph interactions are becoming a pillar of electronic structure
theory. However, the current approach is incomplete. The piezoelectric (PE) e-ph interaction …
theory. However, the current approach is incomplete. The piezoelectric (PE) e-ph interaction …