Modeling thermoelectric transport in organic materials.
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Zhigang Shuai | Dong Wang | Jinyang Xi | Jinyang Xi | Dong Wang | Z. Shuai | Jianming Chen | Wen Shi | Jianming Chen | Wen Shi
[1] Molecular-dynamics calculation of the thermal conductivity of vitreous silica , 1999, cond-mat/9903033.
[2] G. J. Snyder,et al. Thermoelectric efficiency and compatibility. , 2003, Physical review letters.
[3] X. Crispin,et al. Optimization of the thermoelectric figure of merit in the conducting polymer poly(3,4-ethylenedioxythiophene). , 2011, Nature materials.
[4] Jihui Yang,et al. Evaluation of Half‐Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties , 2008 .
[5] G. Heilmeier,et al. Charge Transport in Copper Phthalocyanine Single Crystals , 1963 .
[6] Dirk Reith,et al. Cause and Effect Reversed in Non-Equilibrium Molecular Dynamics: An Easy Route to Transport Coefficients , 1999 .
[7] Karl Leo,et al. Realization of organic pn-homojunction using a novel n-type doping technique , 2004, SPIE Photonics Europe.
[8] Stefano de Gironcoli,et al. Phonons and related crystal properties from density-functional perturbation theory , 2000, cond-mat/0012092.
[9] C. Adachi,et al. 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 .
[10] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[11] T. Ikeshoji,et al. Non-equilibrium molecular dynamics calculation of heat conduction in liquid and through liquid-gas interface , 1994 .
[12] Robert A Norwood,et al. CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES 3202 Controlled doping of phthalocyanine layers by cosublimation with acceptor molecules: A systematic Seebeck and conductivity study , 1998 .
[13] I. Storbeck,et al. Die elektrischen und thermoelektrischen Eigenschaften von Phthalocyaninen , 2004, Naturwissenschaften.
[14] G. Kresse,et al. From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .
[15] K. Pernstich,et al. Field-effect-modulated Seebeck coefficient in organic semiconductors. , 2008, Nature materials.
[16] G. J. Snyder,et al. Complex thermoelectric materials. , 2008, Nature materials.
[17] Junmei Wang,et al. Development and testing of a general amber force field , 2004, J. Comput. Chem..
[18] T. Palstra,et al. Low-temperature structure of rubrene single crystals grown by vapor transport. , 2006, Acta crystallographica. Section B, Structural science.
[19] Blöchl,et al. Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.
[20] F. Müller-Plathe. A simple nonequilibrium molecular dynamics method for calculating the thermal conductivity , 1997 .
[21] Michael E. Gershenson,et al. Colloquium : Electronic transport in single-crystal organic transistors , 2006 .
[22] William L. Jorgensen,et al. Optimized intermolecular potential functions for liquid hydrocarbons , 1984 .
[23] H. Monkhorst,et al. SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .
[24] Zhigang Shuai,et al. First-Principles Predictions of Thermoelectric Figure of Merit for Organic Materials: Deformation Potential Approximation. , 2012, Journal of chemical theory and computation.
[25] J A Rogers,et al. Intrinsic charge transport on the surface of organic semiconductors. , 2004, Physical review letters.
[26] J. Bardeen,et al. Deformation Potentials and Mobilities in Non-Polar Crystals , 1950 .
[27] Jorge O. Sofo,et al. Transport coefficients from first-principles calculations , 2003 .
[28] K. Jordan,et al. Molecular dynamics simulations of the thermal conductivity of methane hydrate. , 2008, Journal of Physical Chemistry B.
[29] B. Kippelen,et al. Thermal transport properties of thin films of small molecule organic semiconductors , 2005 .
[30] Oana D. Jurchescu,et al. Effect of impurities on the mobility of single crystal pentacene , 2004, cond-mat/0404130.
[31] Gang Chen,et al. Bulk nanostructured thermoelectric materials: current research and future prospects , 2009 .
[32] J. Shaw,et al. Heat Capacities of Tetracene and Pentacene , 2008 .
[33] Mario Leclerc,et al. Conducting polymers: Efficient thermoelectric materials , 2011 .
[34] R. Jones,et al. Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals , 2009, 1206.5445.
[35] B. Nag,et al. Electron transport in compound semiconductors , 1980 .
[36] J. Brédas,et al. Theoretical characterization of titanyl phthalocyanine as a p-type organic semiconductor: short intermolecular pi-pi interactions yield large electronic couplings and hole transport bandwidths. , 2008, The Journal of chemical physics.
[37] Liqiang Li,et al. An Ultra Closely π‐Stacked Organic Semiconductor for High Performance Field‐Effect Transistors , 2007 .
[38] K. Schotte. The thermoelectric properties of the small polaron , 1966 .
[39] L. Tang,et al. The role of acoustic phonon scattering in charge transport in organic semiconductors: a first-principles deformation-potential study , 2009 .
[40] Sebastian Volz,et al. Molecular-dynamics simulation of thermal conductivity of silicon crystals , 2000 .
[41] Mengqiu Long,et al. First-principles prediction of charge mobility in carbon and organic nanomaterials. , 2012, Nanoscale.
[42] Steve Plimpton,et al. Fast parallel algorithms for short-range molecular dynamics , 1993 .
[43] Julian Tirado-Rives,et al. Potential energy functions for atomic-level simulations of water and organic and biomolecular systems. , 2005, Proceedings of the National Academy of Sciences of the United States of America.
[44] Tadeusz Paszkiewicz,et al. Physics of Phonons , 1987 .
[45] George S. Nolas,et al. Thermoelectrics: Basic Principles and New Materials Developments , 2001 .
[46] S. Louie,et al. Electron-phonon interaction using Wannier functions , 2007 .
[47] R. W. Ure,et al. Calculation of Efficiency of Thermoelectric Devices , 1960 .
[48] David J. Singh,et al. BoltzTraP. A code for calculating band-structure dependent quantities , 2006, Comput. Phys. Commun..
[49] William A. Goddard,et al. Thermal conductivity of diamond and related materials from molecular dynamics simulations , 2000 .
[50] M. Schaer,et al. Thermopower measurements on pentacene transistors , 2006, cond-mat/0607375.
[51] R. Penner,et al. Enhanced thermoelectric metrics in ultra-long electrodeposited PEDOT nanowires. , 2011, Nano letters.
[52] G. Profeta,et al. Intercalant and intermolecular phonon assisted superconductivity in K-doped picene. , 2011, Physical review letters.
[53] D. Gundlach,et al. Arbitrary Density of States in an Organic Thin-Film Field-Effect Transistor Model and Application to Pentacene Devices , 2007, IEEE Transactions on Electron Devices.
[54] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[55] Mengqiu Long,et al. First-principles investigation of organic semiconductors for thermoelectric applications. , 2009, The Journal of chemical physics.
[56] F. Bechstedt,et al. Theory of charge transport in organic crystals: Beyond Holstein's small-polaron model , 2009 .
[57] Mengqiu Long,et al. Anisotropic Thermal Transport in Organic Molecular Crystals from Nonequilibrium Molecular Dynamics Simulations , 2011 .
[58] M. Dresselhaus,et al. New Directions for Low‐Dimensional Thermoelectric Materials , 2007 .
[59] Lin-Wang Wang,et al. Charge carrier motion in disordered conjugated polymers: a multiscale Ab initio study. , 2009, Nano letters.
[60] G. Madsen,et al. Automated search for new thermoelectric materials: the case of LiZnSb. , 2006, Journal of the American Chemical Society.
[61] Y. Miyazaki,et al. Fabrication of iodine-doped pentacene thin films for organic thermoelectric devices , 2011 .
[62] Zhigang Shuai,et al. Evaluation of Charge Mobility in Organic Materials: From Localized to Delocalized Descriptions at a First‐Principles Level , 2011, Advanced materials.
[63] Lin-Wang Wang,et al. Charge patching method for electronic structure of organic systems. , 2008, The Journal of chemical physics.
[64] S. Phillpot,et al. Comparison of atomic-level simulation methods for computing thermal conductivity , 2002 .
[65] M. Dresselhaus,et al. Perspectives on thermoelectrics: from fundamentals to device applications , 2012 .
[66] Ronggui Yang,et al. Thermoelectric Properties of Molecular Nanowires , 2011 .
[67] Martin Huth,et al. Determination of the crystal structure of substrate-induced pentacene polymorphs in fiber structured thin films. , 2007, Journal of the American Chemical Society.