4.4 Article

Electric and structural properties of polymeric graphite carbon nitride (g-C3N4): A Density Functional Theory study

期刊

COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1098, 期 -, 页码 41-49

出版社

ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2016.11.004

关键词

Graphite carbon nitride; Properties; Density Functional Theory calculation

资金

  1. SECyT Universidad Nacional de Cordoba
  2. INMETRO
  3. [PIP 11220120100031CONICET]

向作者/读者索取更多资源

Graphite carbon nitride (g-C3N4) is a new class of N-doped material that exists in 2D and 3D structures. They are nanoporous materials with multiple technological applications. That is why we present here a complete Density Functional Theory study about the properties of (2D) sheets: triazine and tri-s-triazine and the (3D) crystals. The layers can be stacked in different forms on the crystals. Thus, we consider different stacking types and calculate the adhesion energy between the layers. We also simulate the X-ray diffraction pattern (XRD) and Transmission Electron Microscopy (TEM) pattern using the optimized geometries, because all these data are useful for experimentalists. As g-C3N4 is an organic semiconductor, we inform the electrical properties for sheets and crystals. We perform band diagrams using symmetry paths in the Brillouin zone (BZ) and Density of States (DOS) calculations. We compare graphene and graphite materials with 2D and 3D g-C3N4 structures, because they are a good reference as they are well known. (C) 2016 Elsevier B.V. All rights reserved.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.4
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

暂无数据
暂无数据