First-principles theoretical investigation of the electronic couplings in single crystals of phenanthroline-based organic semiconductors

2007 ◽  
Vol 126 (16) ◽  
pp. 164704 ◽  
Author(s):  
Hong Li ◽  
Jean-Luc Brédas ◽  
Christian Lennartz
Keyword(s):  
Single Crystals ◽  
Organic Semiconductors ◽  
Theoretical Investigation ◽  
First Principles

Growth direction dependent separate-channel charge transport in organic weak charge-transfer co-crystal of anthracene-DTTCNQ

2022 ◽  
Author(s):  
Hui Jiang ◽  
Jun Ye ◽  
Peng Hu ◽  
Shengli Zhu ◽  
Yanqin Liang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Charge Transport ◽  
Electronic Properties ◽  
Single Crystals ◽  
Organic Semiconductors ◽  
Crystal Engineering ◽  
Molecular Crystal ◽  
Growth Direction ◽  
Weak Charge ◽  
Separate Channel

Co-crystallization is an efficient way of molecular crystal engineering to tune the electronic properties of organic semiconductors. In this work, we synthesized anthracene-4,8-bis(dicyanomethylene)4,8-dihydrobenzo[1,2-b:4,5-b’]-dithiophene (DTTCNQ) single crystals as a template to...

Scalable printing of two-dimensional single crystals of organic semiconductors towards high-end device applications

2021 ◽  
Author(s):  
Shohei Kumagai ◽  
Tatsuyuki Makita ◽  
Shun Watanabe ◽  
Jun Takeya
Keyword(s):  
Single Crystals ◽  
Organic Semiconductors ◽  
Materials Science ◽  
Printed Electronics ◽  
Human Society ◽  
Two Dimensional ◽  
Organic Thin Film ◽  
Device Applications ◽  
High Carrier Mobility ◽  
High Carrier

Abstract The past several decades have witnessed a vast array of developments in printable organic semiconductors, where successes both in synthetic chemistry and in printing technology constituted a key step forward to realization of printed electronics. In this review, we highlight specifically on materials science, charge transport, and device engineering of —two-dimensional single crystals—. Defect-free organic single-crystalline wafers manufactured via a one-shot printing process allows remarkably reliable implementations of organic thin-film transistors with decently high carrier mobility up to 10 cm2 V-1 s-1, which has revolutionized the current printing electronics to be able to meet looming IoT challenges. This review focuses on the perspective of printing two-dimensional single crystals with reasonable areal coverage, showing their promising applications for practical devices and future human society, particularly based on our recent contributions.

Theoretical investigation on graphene-supported single-atom catalysts for electrochemical CO2 reduction

2020 ◽  
Vol 10 (24) ◽  
pp. 8465-8472
Author(s):  
Xiting Wang ◽  
Huan Niu ◽  
Yuanshuang Liu ◽  
Chen Shao ◽  
John Robertson ◽  
...  
Keyword(s):  
Graphene Sheet ◽  
Theoretical Investigation ◽  
First Principles ◽  
Co2 Reduction ◽  
Single Atom ◽  
First Principles Calculations ◽  
Electrochemical Co2 Reduction

TM atoms supported on the graphene sheet (TM@Grs) as promising CO2 catalysts were investigated by first-principles calculations. Cr-, Co- and Rh@Grs show remarkable performance with the low limiting potentials for CO2RR.

scholarly journals Dimer rattling mode induced low thermal conductivity in an excellent acoustic conductor

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Ji Qi ◽  
Baojuan Dong ◽  
Zhe Zhang ◽  
Zhao Zhang ◽  
Yanna Chen ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Single Crystals ◽  
Layered Structure ◽  
First Principles ◽  
Sound Speed ◽  
Lattice Dynamics ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Atomic Structures ◽  
Order Of Magnitude

Abstract A solid with larger sound speeds usually exhibits higher lattice thermal conductivity. Here, we report an exception that CuP2 has a quite large mean sound speed of 4155 m s−1, comparable to GaAs, but single crystals show very low lattice thermal conductivity of about 4 W m−1 K−1 at room temperature, one order of magnitude smaller than GaAs. To understand such a puzzling thermal transport behavior, we have thoroughly investigated the atomic structures and lattice dynamics by combining neutron scattering techniques with first-principles simulations. This compound crystallizes in a layered structure where Cu atoms forming dimers are sandwiched in between P atomic networks. In this work, we reveal that Cu atomic dimers vibrate as a rattling mode with frequency around 11 meV, which is manifested to be remarkably anharmonic and strongly scatters acoustic phonons to achieve the low lattice thermal conductivity.

Towards direct enzyme wiring: a theoretical investigation of charge carrier transfer mechanisms between glucose oxidase and organic semiconductors

2019 ◽  
Vol 21 (6) ◽  
pp. 2968-2976 ◽  
Author(s):  
Gintautas Bagdžiūnas ◽  
Arūnas Ramanavičius
Keyword(s):  
Charge Transfer ◽  
Charge Carrier ◽  
Glucose Oxidase ◽  
Organic Semiconductors ◽  
Theoretical Investigation ◽  
Glucose Biosensors ◽  
Carrier Transfer ◽  
Amperometric Glucose Biosensors ◽  
Transfer Mechanisms

We have evaluated charge transfer between enzyme glucose oxidase (GOx) and organic semiconductors, both of which were applied in the design of amperometric glucose biosensors.

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