Biaxial strain enhanced electronic and photocatalytic properties of Y2CBr2 MXene

Abstract

Finding a new compound that satisfies all essential requirements for effective photoelectrochemical water splitting is vital to getting rid of our reliance on fossil fuels. Strategies like the application of strain are used to increase the catalytic activity. In this case, we use density functional theory to investigate the mechanical, electronic properties, and photocatalytic water-splitting performance of the Y${}_2$CBr${}_2$ MXene. Our findings show that the monolayer Y${}_2$CBr${}_2$ is dynamically and mechanically stable at low and high temperatures. At equilibrium, Y${}_2$CBr${}_2$ exhibits indirect semiconducting behavior, and strain application significantly enhances its electronic structure. The Y${}_2$CBr${}_2$ MXene can withstand stress up to 19.40 N/m and tolerate a tensile biaxial strain limit of approximately 21.25%. Furthermore, the results from Y${}_2$CBr${}_2$ MXene demonstrate remarkably high electron mobility. Additionally, the strained Y${}_2$CBr${}_2$ MXene also satisfies the band alignment requirements for overall water splitting, making it a promising candidate for such applications.