Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comp...Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comprehensive first-principles investigation on the TE properties of nine CTCs comprised of 2,7-dialkyl[1]benzothieno[3,2-b][1]benzothiophenes(CnBTBT,n=4,8,12)as donors and fluorinated derivatives of tetracyanoquinodimethane(F_(m)TCNQ,m=0,2,4)as acceptors,aiming to identify high-performance n-type organic TE materials and elucidate the underlying structure-property relationships.Our calculation results,based on the Boltzmann transport equation and deformation potential theory,reveal that the length of the alkyl side chains and the number of fluorine substitutions significantly impact their electronic structures and TE properties.Notably,the CnBTBT-F_(m)TCNQ CTCs with shorter alkyl chains and more fluorine substitution demonstrate superior n-type characteristics,particularly C4BTBT-F4TCNQ,which achieves an excellent power factor of 671µW cm^(-1) K^(-2) at an optimal charge carrier concentration.Our findings not only clarify the critical role of molecular engineering in CTC-based TE materials but also provide valuable guidance for developing high-efficiency organic TE materials with versatile practical applications.展开更多
引入基于风向相似度自适应的GCN-LSTM模型进行昆山市PM_(2.5)预测,并与GCN模型和LSTM模型预测结果进行比较。结果显示,风向相似度自适应GCN-LSTM模型对昆山市PM_(2.5)浓度模拟的整体平均绝对误差、均方根误差和平均绝对百分比误差分别为...引入基于风向相似度自适应的GCN-LSTM模型进行昆山市PM_(2.5)预测,并与GCN模型和LSTM模型预测结果进行比较。结果显示,风向相似度自适应GCN-LSTM模型对昆山市PM_(2.5)浓度模拟的整体平均绝对误差、均方根误差和平均绝对百分比误差分别为3.30μg/m^(3)、5.16μg/m^(3)和15.6%,低于GCN模型和LSTM模型的对应指标。对于未来1 h PM_(2.5)浓度预测,风向相似度自适应GCN-LSTM模型在多个方面均比GCN模型和LSTM模型表现更好。展开更多
基金supported by the Strategic Priority Research Program of the Chinese Academy of Science(No.XDB0520000)the National Natural Science Foundation of China(Nos.52273170 and 52394271)the National Key R&D Program of China(No.2022YFA1203200).
文摘Charge-transfer complexes(CTCs)have emerged as promising n-type organic thermoelectric(TE)materials due to their inherent high electrical conductivity and tunable transport polarities.In this study,we performed a comprehensive first-principles investigation on the TE properties of nine CTCs comprised of 2,7-dialkyl[1]benzothieno[3,2-b][1]benzothiophenes(CnBTBT,n=4,8,12)as donors and fluorinated derivatives of tetracyanoquinodimethane(F_(m)TCNQ,m=0,2,4)as acceptors,aiming to identify high-performance n-type organic TE materials and elucidate the underlying structure-property relationships.Our calculation results,based on the Boltzmann transport equation and deformation potential theory,reveal that the length of the alkyl side chains and the number of fluorine substitutions significantly impact their electronic structures and TE properties.Notably,the CnBTBT-F_(m)TCNQ CTCs with shorter alkyl chains and more fluorine substitution demonstrate superior n-type characteristics,particularly C4BTBT-F4TCNQ,which achieves an excellent power factor of 671µW cm^(-1) K^(-2) at an optimal charge carrier concentration.Our findings not only clarify the critical role of molecular engineering in CTC-based TE materials but also provide valuable guidance for developing high-efficiency organic TE materials with versatile practical applications.
文摘引入基于风向相似度自适应的GCN-LSTM模型进行昆山市PM_(2.5)预测,并与GCN模型和LSTM模型预测结果进行比较。结果显示,风向相似度自适应GCN-LSTM模型对昆山市PM_(2.5)浓度模拟的整体平均绝对误差、均方根误差和平均绝对百分比误差分别为3.30μg/m^(3)、5.16μg/m^(3)和15.6%,低于GCN模型和LSTM模型的对应指标。对于未来1 h PM_(2.5)浓度预测,风向相似度自适应GCN-LSTM模型在多个方面均比GCN模型和LSTM模型表现更好。
