Band gap of C3N4 in the GW approximation
Band gap of C3N4 in the GW approximation
复制标题
GW 近似中 C3N4 的带隙
DOI：
10.1016/j.ijhydene.2012.04.138
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发表时间：
2012-08-01
影响因子：
7.2
通讯作者：
Gao, Shang-Peng
中科院分区：
文献类型：
--
作者：
Xu, Yuan;Gao, Shang-Peng
基于密度泛函理论的从头算方法研究了新提出的C3 N4分子的稳定性。基于庚嗪的g-C3 N4被发现相对于其他相在能量上是有利的。用GW方法计算了不同C3 N4相的准粒子能带能。在所研究的七种C_3N_4相中，只有赝立方相和均三嗪相具有直接带隙，其它相均具有间接带隙。α-C3 N4、β-C3 N4、β-C3 N4、赝-C3 N4、g-h-三嗪、g-o-三嗪和g-h-七嗪的带隙分别为5.49 eV、4.85 eV、4.30 eV、4.13 eV、2.97 eV、0.93 eV和2.88 eV。从带隙能量的观点来看，g-h-庚嗪和g-h-三嗪相都可以用作水制氢的合适的光催化剂。版权所有（c）2012，氢能出版物有限责任公司。由爱思唯尔有限公司出版。保留所有权利。
Ab initio calculations based on density functional theory are performed to study the stability of newly proposed C3N4 forms. Heptazine-based g-C3N4 was found to be energetically favored relative to other phases. The quasiparticle band energies of different C3N4 phases are calculated using the GW method. Among the seven phases of C3N4 studied, only the pseudocubic phase and g-h-triazine phase have direct band gaps, and all of the other phases have indirect band gaps. The band gap of alpha-C3N4, beta-C3N4, cubic-C3N4, pseudocubic-C3N4, g-h-triazine, g-o-triazine and g-h-heptazine is 5.49 eV, 4.85 eV, 4.30 eV, 4.13 eV, 2.97 eV, 0.93 eV and 2.88 eV, respectively. From the viewpoint of band gap energies, both the g-h-heptazine and the g-h-triazine phases can be used as suitable photocatalysts for hydrogen production using water. Copyright (c) 2012, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.