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- W4313593438 abstract "In this paper, an unreported polymorph of cadmium oxide with a direct band gap (denoted as Cmc21-CdO) is proposed based on the adaptive genetic algorithm (AGA) crystal structure prediction method. The mechanical, dynamical, and thermodynamic stability are all present in the Cmc21-CdO phase. The Cmc21-CdO is more anisotropic and ductile than ground state B1–CdO according to the anisotropic factor and elastic moduli (B, G, and E), respectively. The calculated optical characteristics show that Cmc21-CdO exhibits higher optical absorption and lower reflectivity versus B1–CdO in visible light, and is more suitable for solar cell applications. Meanwhile, Cmc21-CdO phase has an ultrahigh electron-dominated mobility (7.602 × 104 cm2V−1s−1), which is much larger than B1 phase (0.350 × 104 cm2 V−1 s−1). More interestingly, we discover that Cmc21-CdO will undergo a phase transition in response to compressive stress, whereas under tensile stress, its optical spectrum will be redshifted and its band gaps will decrease." @default.
- W4313593438 created "2023-01-06" @default.
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- W4313593438 date "2023-03-01" @default.
- W4313593438 modified "2023-10-16" @default.
- W4313593438 title "Cmc21-CdO: Emerging direct band gap semiconductor with ultrahigh mobility and enhanced visible-light optical absorptions" @default.
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- W4313593438 doi "https://doi.org/10.1016/j.physb.2023.414645" @default.
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