Modeling thermoelectric transport in organic materials

First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation

(2012) Jianming Chen et al.   Journal of Chemical Theory and Computation

First-principles prediction of charge mobility in carbon and organic nanomaterials

(2012) Jinyang Xi et al.   Nanoscale

Perspectives on thermoelectrics: from fundamentals to device applications

(2011) M. Zebarjadi et al.   Energy & Environmental Science

Fabrication of iodine-doped pentacene thin films for organic thermoelectric devices

(2011) K. Hayashi et al.   JOURNAL OF APPLIED PHYSICS

Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations

(2011) Dong Wang et al.   Journal of Physical Chemistry C

Thermoelectric Properties of Molecular Nanowires

(2011) Yuanyuan Wang et al.   Journal of Physical Chemistry C

Conducting polymers: Efficient thermoelectric materials

(2011) Nidhi Dubey et al.   JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS

Optimization of the thermoelectric figure of merit in the conducting polymer poly(3,4-ethylenedioxythiophene)

(2011) Olga Bubnova et al.   NATURE MATERIALS

Intercalant and Intermolecular Phonon Assisted Superconductivity in K-Doped Picene

(2011) Michele Casula et al.   PHYSICAL REVIEW LETTERS

Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First-Principles Level

(2010) Zhigang Shuai et al.   ADVANCED MATERIALS

Improved thermoelectric performance of organic thin-film elements utilizing a bilayer structure of pentacene and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4-TCNQ)

(2010) Kentaro Harada et al.   APPLIED PHYSICS LETTERS

Enhanced Thermoelectric Metrics in Ultra-long Electrodeposited PEDOT Nanowires

(2010) David K. Taggart et al.   NANO LETTERS

Bulk nanostructured thermoelectric materials: current research and future prospects

(2009) A. J. Minnich et al.   Energy & Environmental Science

First-principles investigation of organic semiconductors for thermoelectric applications

(2009) Dong Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Charge Carrier Motion in Disordered Conjugated Polymers: A Multiscale Ab Initio Study

(2009) Nenad Vukmirović et al.   NANO LETTERS

Theory of charge transport in organic crystals: Beyond Holstein’s small-polaron model

(2009) Frank Ortmann et al.   PHYSICAL REVIEW B

Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals

(2009) X. W. Zhou et al.   PHYSICAL REVIEW B

The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study

(2009) Ling Tang et al.   Science in China. Series B, Chemistry

Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties

(2008) Jiong Yang et al.   ADVANCED FUNCTIONAL MATERIALS

Heat Capacities of Tetracene and Pentacene

(2008) Michal Fulem et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: Short intermolecular π‐π interactions yield large electronic couplings and hole transport bandwidths

(2008) Joseph E. Norton et al.   JOURNAL OF CHEMICAL PHYSICS

Charge patching method for electronic structure of organic systems

(2008) Nenad Vukmirović et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular Dynamics Simulations of the Thermal Conductivity of Methane Hydrate

(2008) Hao Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Field-effect-modulated Seebeck coefficient in organic semiconductors

(2008) K. P. Pernstich et al.   NATURE MATERIALS

Complex thermoelectric materials

(2008) G. Jeffrey Snyder et al.   NATURE MATERIALS