Overall direct photocatalytic water-splitting on C2mm-graphyne: a novel two-dimensional carbon allotrope

被引：22

作者：

Yang, Dong-Chun ^{[1
,2
]}

Eglitis, Roberts, I ^{[3
]}

Yi, Zhi-Jun ^{[4
]}

Liu, Chun-Sheng ^{[5
]}

Jia, Ran ^{[1
,3
]}

机构：

[1] Jilin Univ, Coll Chem, Inst Theoret Chem, Changchun 130023, Peoples R China

[2] Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China

[3] Univ Latvia, Inst Solid State Phys, 8 Kengaraga Str, LV-1067 Riga, Latvia

[4] China Univ Min & Technol, Sch Mat & Phys, Xuzhou 221116, Jiangsu, Peoples R China

[5] Nanjing Univ Posts & Telecommun, Coll Elect Sci & Engn, Nanjing 210046, Peoples R China

来源：

JOURNAL OF MATERIALS CHEMISTRY C | 2022年 / 10卷 / 30期

关键词：

DOUBLE DIRAC POINTS; ELECTRONIC-PROPERTIES; CARRIER MOBILITY; GAMMA-GRAPHYNE; GRAPHENE; 1ST-PRINCIPLES; EFFICIENCY; NANOTUBES; OXOBORATE; PRESSURE;

D O I：

10.1039/d2tc02345h

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A novel two-dimensional (2D) carbon allotrope, named C2mm-graphyne, is predicted with the aid of the first-principles calculations. Its lattice dynamic and thermodynamic stabilities have been confirmed by evaluating its phonon dispersion relation and the trajectory from the ab initio molecular dynamics (AIMD) simulation at 1000 K. The unique network consists of sp-sp(2) hybridized carbons. This 2D carbon allotrope possesses a direct quasi-particle (QP) band gap of 3.06 eV at the Gamma point, which is close to the value of rutile. Significantly, some of its extended structures containing B and N dopants possess direct or quasi-direct QP band gaps in the range of 1.37-2.42 eV, which are falling into the visible light region. More exciting, their band arrangements just meet the requirements of photocatalytic water splitting. Furthermore, the HER and the OER are clearly discussed.

引用

页码：10843 / 10852

页数：10

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