Enhancing the hydrogen production of tetragonal silicon carbide (t-SiC) with biaxial tensile strain and pH

Abstract

In this study, according to the density functional theory, we examined the optical, electrical, photocatalytic, and hydrogen production properties as a function of the strain of tetragonal silicon carbide (t-SiC). Our results showed that the tetragonal silicon carbide (t-SiC) has a bandgap of 3.23 eV according to the HSE06. In addition, the photocatalytic properties and hydrogen production for tetragonal silicon carbide (t-SiC) are improved under biaxial tensile strain, so at 8 % the value of hydrogen production is 23.23 104 µmol/g. Moreover, the band gap and the optoelectronic properties are altered by the application of strain. Our findings reveal that biaxial strain is used to change the electronic, optical, and electrical properties, with us identifying a decrease in the band gap as a function of the biaxial tensile strain applied to t-SiC. We predict that t-SiC under tensile strain and a suitable pH will be suitable for photocatalytic applications.