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New Family of Two-Dimensional Group-(II₃–V₂) Photoelectric Materials

Xu, Wangping, Wang, Rui, Jin, Yuanjun, Wu, Xiaozhi, Xu, Hu
Journal of physical chemistry 2019 v.123 no.27 pp. 16851-16856
absorption, arsenic, calcium, magnesium, solar cells, strontium
Two-dimensional (2D) materials with direct and modest band gaps and high mobility are desired not only for the intrinsic interest they attract but also for their practical application for optoelectronic devices. In this work, a new family of 2D binary group-(II₃–V₂) materials, named, X₃Y₂ (X = Mg and Ca and Sr; Y = P and As), was predicted by using high throughput first-principles calculations. Our accurate quasiparticle calculations indicate that these candidates have direct band gaps and excellent optical absorption in the visible region. Moreover, all the proposed 2D X₃Y₂ materials possess extremely high electron mobility (up to 2.46 × 10⁴ cm² V–¹ s–¹) close to that of phosphorene. In addition, 2D Ca₃P₂ is estimated to have an outstanding power conversion efficiency of 21.1%, suggesting that Ca₃P₂ is a promising donor material for solar cells. Our findings effectively broaden the candidates of 2D photoelectronic materials.