Abstract
The band structures and optical properties of α- Fe 2 O 3-x Se x alloys are studied by means of first-principles methods, considering different Se contents x. Numerical results show that Se content has an obvious influence on band structures and optical properties of α- Fe 2 O 3-x Se x alloys. The band gap values of α- Fe 2 O 3-x Se x alloys decrease monotonically when Se concentrations increase, resulting in an obvious increase of the optical absorption edge in the visible range. In particular, our results show that α- Fe 2 O 3-x Se x alloys have the direct band gap properties with band gap values when Se content x ≈ 0.17, which is beneficial to solar cell applications.
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