Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs

doi:10.1088/1674-1056/21/1/017101

Abstract We use a modified Becke-Johnson exchange plus a local density approximation correlation potential within the density functional theory to investigate the electronic structures of Hg_1-xCd_xTe and In_1-xGa_xAs with x being 0, 0.25, 0.5, 0.75, and 1. For both of the two series, our calculated energy gaps and dielectric functions (real part ε₁ and imaginary part ε₂) are in agreement with the corresponding experimental results with x being between 0 and 1. The calculated zero-frequency refractive index varies greatly with x for Hg_1-xCd_xTe, but changes little with x for In_1-xGa_xAs, which is consistent with the real parts of their dielectric functions. Therefore, this new approach is satisfactory to describe the electronic structures and the optical properties of the semiconductors.

Keywords: semiconductor gap optical property

Received: 01 July 2011
Revised: 01 September 2011
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	78.20.Bh	(Theory, models, and numerical simulation)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	71.55.-i	(Impurity and defect levels)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11174359, 10874232, and 10774180) and the National Basic Research Program of China (Grant No. 2012CB932302).

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Guo San-Dong(郭三栋) and Liu Bang-Gui(刘邦贵) Density-functional theory investigation of energy gaps and optical properties of Hg_1-xCd_xTe and In_1-xGa_xAs 2012 Chin. Phys. B 21 017101

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Density-functional theory investigation of energy gaps and optical properties of Hg1-xCdxTe and In1-xGaxAs

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Density-functional theory investigation of energy gaps and optical properties of Hg_1-xCd_xTe and In_1-xGa_xAs