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9 Jan 2012

Volume 100, Issue 2, Articles (02xxxx)

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Appl. Phys. Lett. 100, 023701 (2012); http://dx.doi.org/10.1063/1.3673335 (3 pages)

Biswarup Pathak, Henrik Löfås, Jariyanee Prasongkit, Anton Grigoriev, Rajeev Ahuja, and Ralph H. Scheicher
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Electronic and optical properties of CoX2O4 (X = Al, Ga, In) alloys

Chunbao Feng, Wan-Jian Yin, Jinlan Nie, Xiaotao Zu, Muhammad N. Huda, Su-Huai Wei, Mowafak M. Al-Jassim, John A. Turner, and Yanfa Yan

Appl. Phys. Lett. 100, 023901 (2012); http://dx.doi.org/10.1063/1.3676039 (4 pages) | Cited 1 time

Online Publication Date: 10 January 2012

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The electronic and optical properties of Co based spinel oxides, CoX2O4 (X = Al, Ga, In) are calculated using first-principle density functional theory. We show that the desirable properties for solar photoconversion can be obtained by controlling the alloy compositions. The ability to manipulate the electronic and optical properties is attributed to the different s-orbital energies and sizes of the cations. Our calculated bandgaps as function of composition provide detailed practical guidance for synthesizing Co based spinel oxides with electronic and optical properties necessary to achieve high efficiency photoelectrochemical decomposition of water for hydrogen production by sunlight.
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71.20.Ps Other inorganic compounds
78.20.Ci Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity)
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
71.18.+y Fermi surface: calculations and measurements; effective mass, g factor
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