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The electronic properties of the ZNWs (ZnO nanowire) as one of important part of novel SC (solar cells) are very important, which can greatly affect the performance of the SC. Based on the density function theory combined with the plane-wave ultra soft pseudo-potential method, the structures, the adsorption energies and the electronic structures of the C2H6O (ethanol), C6H5FS (4-fluoro-benzenethiol), C7HF7FS (2, 3, 5, 6- tetrafluoro-4-(trifluoromethyl) benzenethiol) clusters adsorbed (0001) hexangular ZNWs are calculated. Firstly, the most stable configuration is found out from different adsorbed ones based on the principle of lowest energy by calculating their total energy. The results also indicate that C7HF7FS adsorption is energetically favorable. Then, the densities of state and the electronic structures of different adsorbed systems are calculated. Furthermore, the mechanism for adjusting the band-gap of the absorbed system is investigated and the results indicate that the chemical modification of ZNWs with the small molecule groups results in little change in the electronic property of the system. Meanwhile, charge transfer takes place to a certain extent between the C7H7FS and C6H5FS.
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Keywords:
- density function theory /
- surface adsorption /
- ZnO nanowire /
- solar cell
[1] Wang Z L 2004 Mater. Today 7 26
[2] Jiang W, Gao H, Xu L L, Ma J N, Zhang E, Wei P, Lin J Q 2011 Chin. Phys. B 20 037307
[3] Maldonado F, Stashans A 2010 J. Phys. Chem. Solids 71 784
[4] Tang B, Deng H, Shui Z W, Wei M, Chen J J, Hao X 2007 Acta Phys. Sin. 56 5176 (in Chinese) [唐斌, 邓宏, 税正伟, 韦敏, 陈金菊, 郝昕 2007 物理学报 56 5176]
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[6] Song S, Hong W K, Kwon S S, Lee T 2008 Appl. Phys. Lett. 92 263109
[7] Ng H T, Han J, Yamada T, Nguyen P, Chen Y P, Meyyappan M 2004 Nano Lett. 4 1247
[8] Chang Y L, Zhang Q F, Sun H, Wu J L 2007 Acta Phys. Sin. 56 2399(in Chinese) [常艳玲, 张琦峰, 孙晖, 吴锦雷 2007 物理学报 56 2399]
[9] Xu J Q, Pan Q Y, Shun Y A, Tian Z Z 2000 Sens. Actuators B 66 277
[10] Wang Z L 2004 Annu. Rev. Phys. Chem. 55 159
[11] Park W I, Kim J S, Yi G C, Bae M H, Lee H J 2004 Appl. Phys. Lett. 85 5052
[12] Zhang W, Li M K, Wei Q, Cao L, Yang Z, Qiao S S 2008 Acta Phys. Sin. 57 5887 (in Chinese) [张威, 李梦柯, 魏强, 曹璐, 杨志, 乔双双 2008 物理学报 57 5887]
[13] Xu C, Wang X, Wang Z L 2009 J. Am. Chem. Soc. 131 5866
[14] Lyo I W, Kaxiras E, Avouris P 1989 Phys. Rev. Lett. 63 1261
[15] Briseno A L, Holcombe T W, Boukai A I, Garnett E C, Shelton S W, Frèchet J J M, Yang P 2009 Nano Lett. 10 334
[16] Wang L, Wong K, Du Z 2010 J. Phys. Chem. C 114 1959
[17] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[18] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[20] Rohlfing M, Bredow T 2008 Phys. Rev. Lett. 101 266106
[21] Preuss M, Schmidt W, Bechstedt F 2004 J. Phys. Chem. B 108 7809
[22] Tomasulo A, Ramakrishna M V 1996 J. Chem. Phys. 105 3612
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[1] Wang Z L 2004 Mater. Today 7 26
[2] Jiang W, Gao H, Xu L L, Ma J N, Zhang E, Wei P, Lin J Q 2011 Chin. Phys. B 20 037307
[3] Maldonado F, Stashans A 2010 J. Phys. Chem. Solids 71 784
[4] Tang B, Deng H, Shui Z W, Wei M, Chen J J, Hao X 2007 Acta Phys. Sin. 56 5176 (in Chinese) [唐斌, 邓宏, 税正伟, 韦敏, 陈金菊, 郝昕 2007 物理学报 56 5176]
[5] Xu P S, Sun Y M, Shi C S, Xu F Q, Pan H B 2003 Nucl. Instrum. Methods Phys. Res. Sect. B 199 286
[6] Song S, Hong W K, Kwon S S, Lee T 2008 Appl. Phys. Lett. 92 263109
[7] Ng H T, Han J, Yamada T, Nguyen P, Chen Y P, Meyyappan M 2004 Nano Lett. 4 1247
[8] Chang Y L, Zhang Q F, Sun H, Wu J L 2007 Acta Phys. Sin. 56 2399(in Chinese) [常艳玲, 张琦峰, 孙晖, 吴锦雷 2007 物理学报 56 2399]
[9] Xu J Q, Pan Q Y, Shun Y A, Tian Z Z 2000 Sens. Actuators B 66 277
[10] Wang Z L 2004 Annu. Rev. Phys. Chem. 55 159
[11] Park W I, Kim J S, Yi G C, Bae M H, Lee H J 2004 Appl. Phys. Lett. 85 5052
[12] Zhang W, Li M K, Wei Q, Cao L, Yang Z, Qiao S S 2008 Acta Phys. Sin. 57 5887 (in Chinese) [张威, 李梦柯, 魏强, 曹璐, 杨志, 乔双双 2008 物理学报 57 5887]
[13] Xu C, Wang X, Wang Z L 2009 J. Am. Chem. Soc. 131 5866
[14] Lyo I W, Kaxiras E, Avouris P 1989 Phys. Rev. Lett. 63 1261
[15] Briseno A L, Holcombe T W, Boukai A I, Garnett E C, Shelton S W, Frèchet J J M, Yang P 2009 Nano Lett. 10 334
[16] Wang L, Wong K, Du Z 2010 J. Phys. Chem. C 114 1959
[17] Kresse G, Furthmuller J 1996 Phys. Rev. B 54 11169
[18] Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[19] Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[20] Rohlfing M, Bredow T 2008 Phys. Rev. Lett. 101 266106
[21] Preuss M, Schmidt W, Bechstedt F 2004 J. Phys. Chem. B 108 7809
[22] Tomasulo A, Ramakrishna M V 1996 J. Chem. Phys. 105 3612
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