Hole Mobility of Molecular β-Copper Phthalocyanine Crystal
S. Pengmanayol1,2, T. Osotchan1, M. Suewattana1, N. Ingadapa2, J. Girdpun2
1Department of Physics, Faculty of Science, Mahidol University, Rama VI Road, Bangkok, Thailand 2Faculty of Liberal Art, Rajmangala University of Technology Rattanakosin, Nakornpathom, Thailand
Hole Mobility of Molecular β-Copper Phthalocyanine Crystal
S. Pengmanayol1,2, T. Osotchan1, M. Suewattana1, N. Ingadapa2, J. Girdpun2
1Department of Physics, Faculty of Science, Mahidol University, Rama VI Road, Bangkok, Thailand 2Faculty of Liberal Art, Rajmangala University of Technology Rattanakosin, Nakornpathom, Thailand
摘要A Monte Carlo approach is used to estimate hole mobilities in molecular β−copper phthalocyanine (CuPc) crystal for different applied electric field directions. Due to the crystal symmetry, the twelve neighboring molecules in the three-dimensional crystal are selected in the hopping rate calculation. Density functional theory is employed to derive the molecular interaction between the central and neighboring molecules for various applied electric fields. The derived molecular hopping rate is applied to 80 × 80 × 80 lattice sites under periodic boundary conditions. In order to achieve accurate statistics, each calculation includes 6561 particles with more than 10000 hopping steps under an applied electric field of 0.5–3.5 MV/cm. The results indicate that the molecular hopping strongly depends on the molecular orientation and neighboring sites related to the applied electric field direction. The estimated carrier mobility can be described by the percentage occupation in each neighboring site and the obtained hole mobility value is in the same range of the measured values of single crystal CuPc. The calculated mobility for applied electric field along the c crystal axis exhibits the highest values while the mobility along the b axis has the smallest value.
Abstract：A Monte Carlo approach is used to estimate hole mobilities in molecular β−copper phthalocyanine (CuPc) crystal for different applied electric field directions. Due to the crystal symmetry, the twelve neighboring molecules in the three-dimensional crystal are selected in the hopping rate calculation. Density functional theory is employed to derive the molecular interaction between the central and neighboring molecules for various applied electric fields. The derived molecular hopping rate is applied to 80 × 80 × 80 lattice sites under periodic boundary conditions. In order to achieve accurate statistics, each calculation includes 6561 particles with more than 10000 hopping steps under an applied electric field of 0.5–3.5 MV/cm. The results indicate that the molecular hopping strongly depends on the molecular orientation and neighboring sites related to the applied electric field direction. The estimated carrier mobility can be described by the percentage occupation in each neighboring site and the obtained hole mobility value is in the same range of the measured values of single crystal CuPc. The calculated mobility for applied electric field along the c crystal axis exhibits the highest values while the mobility along the b axis has the smallest value.
[1] Ikushima A J, Kanno T, Yoshida S and Maeda A 1996 Thin Solid Films 273 35
[2] Kim J Y and Bard A J 2004 Chem. Phys. Lett. 383 11
[3] Guillaud G, Sadoun MA, Maitrot M, Simon J and Bouvet M 1990 Chem. Phys. Lett. 167 503
[4] Tada H, Touda H, Takawa M and Matsushige K 2002 Appl. Phys. Lett. 76 873
[5] Higuchi T, Murayama T, Itoh E and Miyairi K 2006 Thin Solid Films 499 374
[6] Van Slyke S A, Chen C H and Tang C W 1996 Appl. Phys. Lett. 69 2160
[7] Tang C W 1986 Appl. Phys. Lett. 48 183
[8] Bao Z, Lovinger AJ and Dodabalapur A 1996 Appl. Phys. Lett. 69 3066
[9] Achar BN and Lokesh KS 2004 J. Sol. State. Chem. 177 1987
[10] El-Nahass M M, Bahabri F S, AL-Ghamdi A A and Al-Harbi S R 2002 Egypt. J. Sol. 25 307
[11] Bässler H 1995 Phys. Status Solidi B 175 15
[12] Brédas J, Beljonne D, Coropceanu V and Cornil J 2004 Chem. Rev. 104 4971
[13] Sancho-Garcia JC, Horowitz G, Brédas JL and Cornil J 2003 J. Chem. Phys. 119 12563
[14] Olivier Y, Lemaur V, Brédas J L and Cornil J 2006 J. Phys. Chem. A 110 6356
[15] Yasuda T and Tsutsui T 2005 Chem. Phys. Lett. 402 395
[16] Puigdollers J, Voz C, Fonrodona M, Cheylan S, M Stella M, Andreu J, Vetter M and Alcubilla R 2006 J. Non-Cryst. Sol. 352 1778
[17] Salzman R F, Xue J, Rand B P, Alexander A, Thompson M E and Forrest S R 2005 Org. Electron. 6 242
[18] Schauer F, Zhivkov I and Nespurek S 2000 J. Non-Cryst. Sol. 266-269 999
[19] Sun Y, Liu Y, Wang Y, Di C, Wu W and Yu G 2009 Appl. Phys. A 95 777
[20] Al-Zoubi A Y and Hasan O M 2005 J. Phys. Conf. Ser. 13 430
[21] Heilmeier G H and Harrision S E 1963 Phys. Rev. 132 2010
2011, Vol. 28 
