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Materials 2018, 11(3), 431;

Optoelectronic Properties of X-Doped (X = O, S, Te) Photovoltaic CSe with Puckered Structure

Applied Ion Beam Physics Laboratory, Institute of Modern Physics, Fudan University, Shanghai 200433, China
Author to whom correspondence should be addressed.
Received: 26 February 2018 / Revised: 12 March 2018 / Accepted: 14 March 2018 / Published: 16 March 2018
(This article belongs to the Special Issue Density Functional Theory (DFT) Calculation of Materials Properties)
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We exploited novel two-dimensional (2D) carbon selenide (CSe) with a structure analogous to phosphorene, and probed its electronics and optoelectronics. Calculating phonon spectra using the density functional perturbation theory (DFPT) method indicated that 2D CSe possesses dynamic stability, which made it possible to tune and equip CSe with outstanding properties by way of X-doping (X = O, S, Te), i.e., X substituting Se atoms. Then systematic investigation on the structural, electronic, and optical properties of pristine and X-doped monolayer CSe was carried out using the density functional theory (DFT) method. It was found that the bonding feature of C-X is intimately associated with the electronegativity and radius of the doping atoms, which leads to diverse electronic and optical properties for doping different group VI elements. All the systems possess direct gaps, except for O-doping. Substituting O for Se atoms in monolayer CSe brings about a transition from a direct Γ-Γ band gap to an indirect Γ-Y band gap. Moreover, the value of the band gap decreases with increased doping concentration and radius of doping atoms. A red shift in absorption spectra occurs toward the visible range of radiation after doping, and the red-shift phenomenon becomes more obvious with increased radius and concentration of doping atoms. The results can be useful for filtering doping atoms according to their radius or electronegativity in order to tailor optical spectra efficiently. View Full-Text
Keywords: first principles; doping; electronic properties; optical properties first principles; doping; electronic properties; optical properties

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Zhang, Q.; Xin, T.; Lu, X.; Wang, Y. Optoelectronic Properties of X-Doped (X = O, S, Te) Photovoltaic CSe with Puckered Structure. Materials 2018, 11, 431.

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