标题：Two-dimensional graphyne-like carbon nitrides: Moderate band gaps, high carrier mobility, high flexibility and type-II band alignment
作者：Qi, Siyun; Ma, Xikui; Yang, Bo; Sun, Lei; Li, Weifeng; Zhao, Mingwen
作者机构：[Qi, Siyun; Ma, Xikui; Yang, Bo; Sun, Lei; Li, Weifeng; Zhao, Mingwen] Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China.; [Qi, Siyun 更多
通讯作者：Zhao, Mingwen;Zhao, MW;Zhao, MW
通讯作者地址：[Zhao, MW]Shandong Univ, Sch Phys, Jinan 250100, Shandong, Peoples R China;[Zhao, MW]Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Shandong, 更多
摘要：Two-dimensional (2D) carbon nitrides are drawing increasing interests due to the structural diversities and unique electronic properties, superiors to the pure 2D carbon materials. Motivated by the recent experimental progresses, we investigated from first-principles a new family of 2D carbon nitrides composed of sp- and sp(2)-hybridized carbon atoms and with kagome, rhombic and hexagonal lattices. The kagome and rhombic lattices exhibit moderate electronic band gaps (0.98-3.34 eV), high carrier mobility in the order of 3 x 10(5) cm(2)V(-1)s(-1), high flexibility with critical strain up to 44%-47%, and type-II band alignment which are desired for applications in electronic devices and solar cells. Our findings are expected to offer theoretical bases for synthesis and applications of these novel 2D carbon nitrides and promote the following experimental exploration. (C) 2019 Elsevier Ltd. All rights reserved.