Lei Hong, Xu Wen, Fang Qi. Energy Band and Conductivity of(PyH)[Ni(dmit)2]2[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 33-37. doi: 10.1088/1674-0068/17/1/33-37
Citation: Lei Hong, Xu Wen, Fang Qi. Energy Band and Conductivity of(PyH)[Ni(dmit)2]2[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 33-37. doi: 10.1088/1674-0068/17/1/33-37

Energy Band and Conductivity of(PyH)[Ni(dmit)2]2

doi: 10.1088/1674-0068/17/1/33-37
Funds:  Project supported by the National Natural Science Foundation of China(20172034).
  • Received Date: 2003-03-26
  • As theoretical approach for synthesized molecular conductor(PyH)[Ni(dmit)2]2,two-dimensional energy bands have been calculated by using EHMO tight binding method. Intermolecular HOMO-HOMO overlap integrals of various[Ni (dmit)2]-0.5 ?[Ni(dmit)2]-0.5 pairs in the two-dimensional conductive network have also been calculated. The calculated energy gap 0.17 eV is in accord with the measured conducting activation energy 0.15 eV,indicating that(PyH)[Ni(dmit)2]2 is a semiconductor with the narrow energy gap. Based on energy band calculation,the structure-properties correlations have been discussed. Among various structural factors,the uniformity and the compactibility of the array of the[Ni(dmit)2]-0.5 play a crucial part in influencing the conductivity of the(PyH)[Ni(dmit)2]2 crystal.
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Energy Band and Conductivity of(PyH)[Ni(dmit)2]2

doi: 10.1088/1674-0068/17/1/33-37
Funds:  Project supported by the National Natural Science Foundation of China(20172034).

Abstract: As theoretical approach for synthesized molecular conductor(PyH)[Ni(dmit)2]2,two-dimensional energy bands have been calculated by using EHMO tight binding method. Intermolecular HOMO-HOMO overlap integrals of various[Ni (dmit)2]-0.5 ?[Ni(dmit)2]-0.5 pairs in the two-dimensional conductive network have also been calculated. The calculated energy gap 0.17 eV is in accord with the measured conducting activation energy 0.15 eV,indicating that(PyH)[Ni(dmit)2]2 is a semiconductor with the narrow energy gap. Based on energy band calculation,the structure-properties correlations have been discussed. Among various structural factors,the uniformity and the compactibility of the array of the[Ni(dmit)2]-0.5 play a crucial part in influencing the conductivity of the(PyH)[Ni(dmit)2]2 crystal.

Lei Hong, Xu Wen, Fang Qi. Energy Band and Conductivity of(PyH)[Ni(dmit)2]2[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 33-37. doi: 10.1088/1674-0068/17/1/33-37
Citation: Lei Hong, Xu Wen, Fang Qi. Energy Band and Conductivity of(PyH)[Ni(dmit)2]2[J]. Chinese Journal of Chemical Physics , 2004, 17(1): 33-37. doi: 10.1088/1674-0068/17/1/33-37

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