Role of Semiconducting and Metallic Tubes in P3HT/Carbon-Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations

Yosuke Kanai; Jeffrey C. Grossman

doi:10.1021/nl0732777

Role of Semiconducting and Metallic Tubes in P3HT/Carbon-Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations

Nano Letters ◽

10.1021/nl0732777 ◽

2008 ◽

Vol 8 (3) ◽

pp. 908-912 ◽

Cited By ~ 123

Author(s):

Yosuke Kanai ◽

Jeffrey C. Grossman

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

Density functional theory calculations of the carbon nanotube based P–N junction by substitution of carbon atoms with B, N, Ge and Sn

Indian Journal of Physics ◽

10.1007/s12648-014-0631-2 ◽

2014 ◽

Vol 89 (7) ◽

pp. 663-669 ◽

Cited By ~ 3

Author(s):

M. Kamalian ◽

Y. S. Jalili ◽

A. Abbasi

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

Density functional theory calculations on the active site of biotin synthase: mechanism of S transfer from the Fe2S2 cluster and the role of 1st and 2nd sphere residues

JBIC Journal of Biological Inorganic Chemistry ◽

10.1007/s00775-015-1296-9 ◽

2015 ◽

Vol 20 (7) ◽

pp. 1147-1162 ◽

Cited By ~ 4

Author(s):

Atanu Rana ◽

Subal Dey ◽

Amita Agrawal ◽

Abhishek Dey

Keyword(s):

Density Functional Theory ◽

Active Site ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Biotin Synthase ◽

Functional Theory

Bamboo shaped carbon nanotube supported platinum electrocatalyst synthesized by high power ultrasonic-assisted impregnation method for methanol electrooxidation and related density functional theory calculations

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2014.12.039 ◽

2015 ◽

Vol 40 (5) ◽

pp. 2216-2224 ◽

Cited By ~ 11

Author(s):

Zanzan Zhu ◽

Brandon Bukowski ◽

N. Aaron Deskins ◽

H. Susan Zhou

Keyword(s):

Density Functional Theory ◽

Carbon Nanotube ◽

High Power ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Impregnation Method ◽

Functional Theory ◽

Supported Platinum ◽

Platinum Electrocatalyst ◽

Ultrasonic Assisted

The role of exchange–correlation functional on the description of multiferroic properties using density functional theory: the ATiO3 (A = Mn, Fe, Ni) case study

RSC Advances ◽

10.1039/c6ra21465g ◽

2016 ◽

Vol 6 (103) ◽

pp. 101216-101225 ◽

Cited By ~ 16

Author(s):

Renan Augusto Pontes Ribeiro ◽

Sergio Ricardo de Lazaro ◽

Carlo Gatti

Keyword(s):

Density Functional Theory ◽

Ab Initio ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Multiferroic Properties ◽

Exchange Correlation

In this study, ab initio density functional theory calculations were performed on ATiO3 (A = Mn, Fe, Ni) materials for multiferroic applications.

Methanol-to-olefin conversion in ABC-6 zeolite cavities: unravelling the role of cavity shape and size from density functional theory calculations

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00572a ◽

2018 ◽

Vol 20 (21) ◽

pp. 14322-14330 ◽

Cited By ~ 4

Author(s):

Xu Li ◽

Jianwen Jiang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Cavity Shape ◽

Olefin Conversion ◽

Methanol To Olefin ◽

Shape And Size

The role of cavity shape and size in methanol-to-olefin conversion is explored by DFT.

Revisiting Acido-basicity of the MgO Surface by Periodic Density Functional Theory Calculations: Role of Surface Topology and Ion Coordination on Water Dissociation

The Journal of Physical Chemistry B ◽

10.1021/jp060840l ◽

2006 ◽

Vol 110 (32) ◽

pp. 15878-15886 ◽

Cited By ~ 91

Author(s):

Céline Chizallet ◽

Guylène Costentin ◽

Michel Che ◽

Françoise Delbecq ◽

Philippe Sautet

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Surface Topology ◽

Water Dissociation ◽

Functional Theory ◽

Mgo Surface

Role of surface peroxo and superoxo species in the low-temperature oxygen buffering of ceria: Density functional theory calculations

Physical Review B ◽

10.1103/physrevb.75.081404 ◽

2007 ◽

Vol 75 (8) ◽

Cited By ~ 74

Author(s):

Min Huang ◽

Stefano Fabris

Keyword(s):

Density Functional Theory ◽

Low Temperature ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

Role of Zr in strengthening MoSi2 from density functional theory calculations

Acta Materialia ◽

10.1016/j.actamat.2017.12.017 ◽

2018 ◽

Vol 145 ◽

pp. 470-476 ◽

Cited By ~ 10

Author(s):

Hui Zheng ◽

Richard Tran ◽

Xiang-Guo Li ◽

Balachandran Radhakrishnan ◽

Shyue Ping Ong

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory

Understanding the role of frustrated Lewis pairs as ligands in transition metal-catalyzed reactions

Dalton Transactions ◽

10.1039/c9dt04806e ◽

2020 ◽

Vol 49 (10) ◽

pp. 3129-3137 ◽

Cited By ~ 2

Author(s):

Jorge Juan Cabrera-Trujillo ◽

Israel Fernández

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

State Of The Art ◽

Density Functional Theory Calculations ◽

Frustrated Lewis Pairs ◽

Functional Theory ◽

Catalyzed Reactions ◽

Metal Catalyzed ◽

Lewis Pairs

The role of frustrated Lewis pairs (FLPs) as ligands in gold(i) catalyzed-reactions has been computationally investigated by using state-of-the-art density functional theory calculations.

Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

Nanoscale ◽

10.1039/c8nr07521b ◽

2019 ◽

Vol 11 (1) ◽

pp. 145-157 ◽

Cited By ~ 16

Author(s):

Karolina Z. Milowska ◽

Marek Burda ◽

Lidia Wolanicka ◽

Paul D. Bristowe ◽

Krzysztof K. K. Koziol

Keyword(s):

Mechanical Properties ◽

Density Functional Theory ◽

Carbon Nanotube ◽

Density Functional ◽

Nitrogen Doping ◽

Density Functional Theory Calculations ◽

Electrical Performance ◽

Functional Theory

Density functional theory calculations supported by sonication experiments show that nitrogen doping of CNTs can effectively improve adhesion between them and the Cu matrix, and hence the mechanical properties and most importantly the electrical performance of the composite.