title: "Doping" pentacene with sp(2)-phosphorus atoms: towards high performance ambipolar semiconductors.
abstract: Recent research progress in black phosphorus sheets strongly encourages us to employ pentacene as a parent system to systematically investigate how the "doping" of sp(2)-phosphorus atoms onto the backbone of pentacene influences its optical and charge transport properties. Our theoretical investigations proved that increasing the contribution of the pz atomic orbital of the sp(2)-phosphorus to the frontier molecular orbital of phosphapentacenes could significantly decrease both hole and electron reorganization energies and dramatically red-shift the absorption of pentacene. The record smallest hole and electron reorganization energies of 69.80 and 95.74 meV for heteropentacene derivatives were obtained. These results suggest that phosphapentacenes (or phosphaacenes) could be potential promising candidates to achieve both higher and balanced mobilities in organic field effect transistors and realize a better power conversion efficiency in organic photovoltaics.
authors.affiliation: School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore. qczhang@ntu.edu.sg yzhao@ntu.edu.sg and State Key Laboratory and Institute of Elemento-Organic Chemistry, Synergetic Innovation of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, Nankai University, Tianjin 300071, China. yschen99@nankai.edu.cn.
authors.forename: Guankui
authors.initials: G
authors.lastname: Long
authors.affiliation: State Key Laboratory and Institute of Elemento-Organic Chemistry, Synergetic Innovation of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, Nankai University, Tianjin 300071, China. yschen99@nankai.edu.cn.
authors.forename: Xuan
authors.initials: X
authors.lastname: Yang
authors.affiliation: School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore. qczhang@ntu.edu.sg yzhao@ntu.edu.sg.
authors.forename: Wangqiao
authors.initials: W
authors.lastname: Chen
authors.affiliation: Computational Center for Molecular Science, College of Chemistry, Nankai University, Tianjin, 300071, China. zhangmt@nankai.edu.cn.
authors.forename: Mingtao
authors.initials: M
authors.lastname: Zhang
authors.affiliation: School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore. qczhang@ntu.edu.sg yzhao@ntu.edu.sg.
authors.forename: Yang
authors.initials: Y
authors.lastname: Zhao
authors.affiliation: State Key Laboratory and Institute of Elemento-Organic Chemistry, Synergetic Innovation of Chemical Science and Engineering (Tianjin), School of Materials Science and Engineering, Nankai University, Tianjin 300071, China. yschen99@nankai.edu.cn.
authors.forename: Yongsheng
authors.initials: Y
authors.lastname: Chen
authors.affiliation: School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore. qczhang@ntu.edu.sg yzhao@ntu.edu.sg and Division of Chemistry and Biological Chemistry, School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637371, Singapore.
authors.forename: Qichun
authors.initials: Q
authors.lastname: Zhang