Simulation of Optical Properties of Mn-Doped ZnO Based on Density Functional Theory


Article Preview

The electronic structures and optical linear response functions of ZnO are calculated. The relationships between electronic structures and optical properties are investigated by using first-principles based upon the density functional theory. The dielectric functions , reflection spectra ,refractive index and of ZnO dominated by electron inter-band transitions are analyzed interms of the precisely calculated band structure and Conductivity density of state. Furthermore, we analyzed the change of electron structure, bonding and optical properties after doping in comparison with the experimental results. The theoretical results offering theoretical data for the design and application of optoelectronic materials of ZnO. Meanwhile , the calculated results also enable more precise monitoring and controlling during the growth of ZnO material .



Edited by:

Quanjie Gao






T. Li et al., "Simulation of Optical Properties of Mn-Doped ZnO Based on Density Functional Theory", Applied Mechanics and Materials, Vol. 127, pp. 144-147, 2012

Online since:

October 2011




[1] Bar M , Reichardt J , Grimm A etal . Zn (O , OH) layers in chalcopyrite thin-film solar cells: Valence-band maximum versus composition[J].J. Appl. Phys, 2005, 98(5): 0537022-1-0537022-8.

[2] Hyun-Jin Kim , Ho-Nyeon Lee , Jae-Chel Park etal . The mechanism of improvement of contact resistivity in TFT-LCDs between IZO layers and Al-based metal lines by diffusion of Mo atoms [J ] . Curr. Appl. Phys , 2002 , 2 (6) : 451-454.

DOI: 10.1016/s1567-1739(02)00097-4

[3] Rui Jinhong , Jiand Dashao , Hong Bohe etal . Effects of oxygen partial pressure on optical absorption edge and UV emission energy of ZnO films[J]. Chin. Opt. Lett, 2005, 3(7) : 428-431.

[4] Liang S, Seagar H, Liu Y, etal. ZnO schottky ultraviolet photo detectors[J]. Cryst. Growth, 2001, 225: 110-113.

[5] Yamamoto T, Shiosaki T, Kawabata A. Characterization of ZnO piezoelectric films prepared by planar-magnetron sputtering[J]. J. Appl. Phys, 1980, 51(6): 3113-3119.

DOI: 10.1063/1.328100

[6] Minami T, Nanto H, Takata , Jpn S. Electrical and optical properties of zinc oxide thin films prepared by magnetron sputtering for transparent electrode applications [J]. J. Appl. Phys, 1984, 55(4): 1029-1035.

DOI: 10.1063/1.333196

[7] Hu Zhi-xiang, Wu Yu-xi, Gu Shu-lin, Li Teng, Qu Li Teng. Varying characteristics of crystal structures and optical properties of ZnO under pressure [J]. Chinese Journal of Quantum Electronics, 2010, 27(5): 613-619.

[8] Wu Yu-xi, Hu Zhi-xiang, Gu Shu-lin, Qu Li Teng Li Teng, Zhang Hao. Electronic structure and optical properties of rare earth element (Y, La)doped in ZnO[J]. Acta Phys. Sin. 2011, 60(1).

In order to see related information, you need to Login.