The effect of (1 1 0) strain on the energy band structure and optical properties of the simple orthorhombic Ca2P0.25Si0.75 bulk

The energy band structure and optical properties of the (1 1 0) strain Ca2P0.25Si0.75 have been calculated by the first-principle pseudo-potential method. The results show that the simple orthorhombic Ca2P0.25Si0.75 bulk is a direct semiconductor and the band gap value increased with increasing of strain in the range of 100–104%, but it is decreased with increasing of strain in the range of 104–120% and 88–100%. Simple orthorhombic Ca2P0.25Si0.75 bulk is turned to metal with exceeding of the compressive strain 88%. The optical properties have a significant changed by straining. So straining is a useful method for modulating the photoelectric transmission property of the simple orthorhombic Ca2P0.25Si0.75 bulk.