First-Principle Study of Two-Dimensional SiP2 for Photocatalytic Water Splitting with Ultrahigh Carrier Mobility

Author:

Li Jianping1,Pan Hao1,Sun Haiyang2,Zheng Ruxin3,Ren Kai4ORCID

Affiliation:

1. School of Automotive & Transportation Engineering, Shenzhen Polytechnic, Shenzhen 518055, China

2. School of Information Science and Technology, Nanjing Forestry University, Nanjing 210037, China

3. School of Mechanical Engineering, Southeast University, Nanjing 211189, China

4. School of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 210037, China

Abstract

Two-dimensional materials present abundant novel properties when used in advanced applications, which develops considerable focus. In this investigation, the first-principles calculations are explored to study the structural characteristic of the monolayered SiP2, which is stable even at 1200 K. The SiP2 monolayer is a semiconductor with an indirect bandgap of 2.277 eV. The decent band alignment and light absorption capacity imply that the application is a suitable photocatalyst for water splitting. Furthermore, the SiP2 monolayer possesses an ultrafast electron mobility at 33,153 cm2·V−1·s−1 in the transport direction. The excellent Gibbs free energy of the SiP2 monolayer is also addressed in an examination of the hydrogen evolution reaction.

Funder

Shenzhen Polytechnic Research Fund

Natural Science Foundation of Jiangsu

Publisher

MDPI AG

Subject

Inorganic Chemistry,Condensed Matter Physics,General Materials Science,General Chemical Engineering

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