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EPIC STAR:a reliable and efficient approach for phonon- and impurity-limited charge transport calculations

npj Computational Materials 2020年第1期6卷 1261-1271页

作者： Tianqi Deng Gang Wu Michael B.Sullivan zicong marvin wong Kedar Hippalgaonkar Jian-Sheng Wang Shuo-Wang Yang Institute of High Performance Computing Agency for ScienceTechnology and Research1 Fusionopolis Way#16-16 ConnexisSingapore 138632Singapore School of Materials Science and Engineering Nanyang Technological University50 Nanyang AvenueSingapore 639798Singapore Institute of Materials Research and Engineering Agency for ScienceTechnology and Research2 Fusionopolis Way#08-03 InnovisSingapore 138634Singapore Department of Physics Faculty of ScienceNational University of Singapore2 Science Drive 3Singapore 117551Singapore

A computationally efficient first-principles approach to predict intrinsic semiconductor charge transport properties is proposed.By using a generalized Eliashberg function for short-range electron–phonon scattering and analytical expressions for long-range electron–phonon and electron–impurity scattering,fast and reliable prediction of carrier mobility and electronic thermoelectric properties is realized without empirical parameters.This method,which is christened“Energy-dependent Phonon-and Impuritylimited Carrier Scattering Time AppRoximation(EPIC STAR)”approach,is validated by comparing with experimental measurements and other theoretical approaches for several representative semiconductors,from which quantitative agreement for both polar and non-polar,isotropic and anisotropic materials is achieved.The efficiency and robustness of this approach facilitate automated and unsupervised predictions,allowing high-throughput screening and materials discovery of semiconductor materials for conducting,thermoelectric,and other electronic applications.

关键词： phonon charge reliable

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A molecular roadmap towards organic donor-acceptor complexes with high-performance thermoelectric response

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npj Computational Materials 2021年第1期7卷 975-982页

作者： Wen Shi Tianqi Deng zicong marvin wong Gang Wu Shuo-Wang Yang School of Chemistry Sun Yat-sen UniversityGuangzhouChina Institute of High Performance Computing Agency for ScienceTechnology and ResearchSingaporeRepublic of Singapore

As a unique class of molecular electronic materials,organic donor–acceptor complexes now exhibit tantalizing prospect for heat–electricity interconversion.Over the past decades,in design of these materials for thermoelectric applications,consistent efforts have been made to synthesize a wide variety of structures and to characterize their properties.However,hitherto,one of the paramount conundrums,namely lack of systematic molecular design principles,has not been addressed yet.Here,based on ab initio calculations,and by comprehensively examining the underlying correlation among thermoelectric power factors,nonintuitive transport processes,and fundamental chemical structures for 13 prototypical organic donor–acceptor complexes,we establish a unified roadmap for rational development of these materials with increased thermoelectric response.We corroborate that the energy levels of frontier molecular orbitals in the isolated donor and acceptor molecules control the charge transfer,electronic property,charge transport,and thermoelectric performance in the solid-state complexes.Our results demonstrate that tailoring a suitable energy-level difference between donor’s highest occupied molecular orbital and acceptor’s lowest unoccupied molecular orbital holds the key to achieving an outstanding power factor.Moreover,we reveal that the charge-transfer-caused Coulomb scattering governs the charge and thermoelectric transport in organic donor–acceptor complexes.

关键词： donor acceptor complexes

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