scholarly journals Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

2018 ◽  
Vol 97 (11) ◽  
Author(s):  
Nien-En Lee ◽  
Jin-Jian Zhou ◽  
Luis A. Agapito ◽  
Marco Bernardi
Keyword(s):  
Charge Transport ◽  
First Principles ◽  
Hole Mobility ◽  
Molecular Semiconductors ◽  
Naphthalene Crystal

scholarly journals Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Tianqi Zhao ◽  
Wen Shi ◽  
Jinyang Xi ◽  
Dong Wang ◽  
Zhigang Shuai
Keyword(s):  
Charge Transport ◽  
Electron Mobility ◽  
First Principles ◽  
Phonon Scattering ◽  
Single Layer ◽  
Impurity Scattering ◽  
Hole Mobility ◽  
Single Layer Graphene ◽  
Device Structures ◽  
Charged Impurity Scattering

Abstract Both intrinsic and extrinsic charge transport properties of methylammonium lead triiodide perovskites are investigated from first-principles. The weak electron-phonon couplings are revealed, with the largest deformation potential (~ 5 eV) comparable to that of single layer graphene. The intrinsic mobility limited by the acoustic phonon scattering is as high as a few thousands cm2 V−1 s−1 with the hole mobility larger than the electron mobility. At the impurity density of 1018 cm−3, the charged impurity scattering starts to dominate and lowers the electron mobility to 101 cm2 V−1 s−1 and the hole mobility to 72.2 cm2 V−1 s−1. The high intrinsic mobility warrants the long and balanced diffusion length of charge carriers. With the control of impurities or defects as well as charge traps in these perovskites, enhanced efficiencies of solar cells with simplified device structures are promised.

scholarly journals Hydrogenation and oxidation enhances the thermoelectric performance of Si2BN monolayer

2021 ◽  
Author(s):  
H. R. Mahida ◽  
Deobrat Singh ◽  
Yogesh Sonvane ◽  
Sanjeev K. Gupta ◽  
P. B. Thakor ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transport ◽  
Transport Properties ◽  
First Principles ◽  
Density Functional ◽  
Thermoelectric Performance ◽  
First Principles Calculations ◽  
Functional Theory

In the present study, we have investigated the structural, electronic, and charge transport properties of pristine, hydrogenated, and oxidized Si2BN monolayers via first-principles calculations based on density functional theory (DFT).

scholarly journals D–π–D molecular semiconductors for perovskite solar cells: the superior role of helical versus planar π-linkers

2020 ◽  
Vol 11 (13) ◽  
pp. 3418-3426 ◽  
Author(s):  
Niansheng Xu ◽  
Aibin Zheng ◽  
Yuefang Wei ◽  
Yi Yuan ◽  
Jing Zhang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Perovskite Solar Cells ◽  
Hole Mobility ◽  
Molecular Aggregates ◽  
Large Domain ◽  
Π Stacking ◽  
Molecular Semiconductor ◽  
Molecular Semiconductors

A thia[5]helicene based molecular semiconductor maintains π–π stacking, ensuring a large domain of molecular aggregates and a high hole mobility.

Theoretical study of charge-transport and optical properties of indeno[1,2-b]fluorene-6,12-dione-based semiconducting materials

2018 ◽  
Vol 74 (6) ◽  
pp. 705-711 ◽  
Author(s):  
Jin-Dou Huang ◽  
Jinfeng Zhao ◽  
Kun Yu ◽  
Xiaohua Huang ◽  
Shi-Bo Cheng ◽  
...  
Keyword(s):  
Optical Properties ◽  
Charge Transport ◽  
Near Infrared ◽  
Reorganization Energy ◽  
Hole Mobility ◽  
Side Chains ◽  
Semiconducting Materials ◽  
Π Stacking ◽  
Electron Transfer Theory ◽  
Reorganization Energies

The conducting and optical properties of a series of indeno[1,2-b]fluorene-6,12-dione (IFD)-based molecules have been systematically studied and the influences of butyl, butylthio and dibutylamino substituents on the reorganization energies, intermolecular electronic couplings and charge-injection barriers of IFD have been discussed. The quantum-chemical calculations combined with electron-transfer theory reveal that the incorporation of sulfur-linked side chains decreases reorganization energy associated with hole transfer and optimizes intermolecular π–π stacking, which results in excellent ambipolar charge-transport properties (μh = 1.15 cm2 V−1 s−1 and μe = 0.08 cm2 V−1 s−1); in comparison, addition of dibutylamino side chains increases intermolecular steric interactions and hinders perfect intermolecular π–π stacking, which results in the weak electronic couplings and finally causes the low intrinsic hole mobility (μh = 0.01 cm2 V−1 s−1). Furthermore, electronic spectra of butyl-IFD, butylthio-IFD and dibutylamino-IFD were simulated and compared with the reported experimental data. Calculations demonstrate that IFD-based molecules possess potential for developing novel infrared and near-infrared probe materials via suitable chemical modifications.

scholarly journals Regulation of Hole Concentration and Mobility and First-Principle Analysis of Mg-Doping in InGaN Grown by MOCVD

Materials ◽  
2021 ◽  
Vol 14 (18) ◽  
pp. 5339
Author(s):  
Lian Zhang ◽  
Rong Wang ◽  
Zhe Liu ◽  
Zhe Cheng ◽  
Xiaodong Tong ◽  
...  
Keyword(s):  
First Principles ◽  
Metalorganic Chemical Vapor Deposition ◽  
Hole Concentration ◽  
Chemical Vapor ◽  
Hole Mobility ◽  
Nitrogen Vacancy ◽  
First Principle ◽  
Mg Doping ◽  
Limiting Condition ◽  
P Type

This work studied the regulation of hole concentration and mobility in p-InGaN layers grown by metalorganic chemical vapor deposition (MOCVD) under an N-rich environment. By adjusting the growth temperature, the hole concentration can be controlled between 6 × 1017/cm3 and 3 × 1019/cm3 with adjustable hole mobility from 3 to 16 cm2/V.s. These p-InGaN layers can meet different requirements of devices for hole concentration and mobility. First-principles defect calculations indicate that the p-type doping of InGaN at the N-rich limiting condition mainly originated from Mg substituting In (MgIn). In contrast with the compensation of nitrogen vacancy in p-type InGaN grown in a Ga-rich environment, the holes in p-type InGaN grown in an N-rich environment were mainly compensated by interstitial Mg (Mgi), which has very low formation energy.

scholarly journals Semiconducting polymer blends that exhibit stable charge transport at high temperatures

Science ◽  
2018 ◽  
Vol 362 (6419) ◽  
pp. 1131-1134 ◽  
Author(s):  
Aristide Gumyusenge ◽  
Dung T. Tran ◽  
Xuyi Luo ◽  
Gregory M. Pitch ◽  
Yan Zhao ◽  
...  
Keyword(s):  
High Temperature ◽  
Polymer Blends ◽  
Charge Transport ◽  
Organic Semiconductors ◽  
Room Temperature ◽  
Elevated Temperatures ◽  
Hole Mobility ◽  
General Strategy ◽  
Semiconducting Polymer ◽  
High Temperature Operation

Although high-temperature operation (i.e., beyond 150°C) is of great interest for many electronics applications, achieving stable carrier mobilities for organic semiconductors at elevated temperatures is fundamentally challenging. We report a general strategy to make thermally stable high-temperature semiconducting polymer blends, composed of interpenetrating semicrystalline conjugated polymers and high glass-transition temperature insulating matrices. When properly engineered, such polymer blends display a temperature-insensitive charge transport behavior with hole mobility exceeding 2.0 cm2/V·s across a wide temperature range from room temperature up to 220°C in thin-film transistors.

scholarly journals Fusing N-heteroacene analogues into one “kinked” molecule with slipped two-dimensional ladder-like packing

2016 ◽  
Vol 7 (2) ◽  
pp. 1309-1313 ◽  
Author(s):  
Jing Zhang ◽  
Chengyuan Wang ◽  
Guankui Long ◽  
Naoki Aratani ◽  
Hiroko Yamada ◽  
...  
Keyword(s):  
Charge Transport ◽  
Theoretical Calculations ◽  
Hole Mobility ◽  
Two Dimensional ◽  
Potential Well

An unexpected N-heteroacene with a slipped two-dimensional ladder-like packing feature shows a hole mobility up to 0.3 cm2 V−1 s−1, while theoretical calculations suggest that this compound possesses potential well-balanced ambipolar charge-transport characteristics.

scholarly journals Impact of p-type doping on charge transport in blade-coated small-molecule:polymer blend transistors

2020 ◽  
Vol 8 (43) ◽  
pp. 15368-15376
Author(s):  
Aniruddha Basu ◽  
Muhammad Rizwan Niazi ◽  
Alberto D. Scaccabarozzi ◽  
Hendrik Faber ◽  
Zuping Fei ◽  
...  
Keyword(s):  
Charge Transport ◽  
Hole Mobility ◽  
Organic Transistors ◽  
P Type ◽  
Blade Coating

Blade-coating is used to fabricate high hole mobility organic transistors based on a p-doped small-molecule:polymer blend semiconductor.

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