Ab initio investigations of structural, elastic and electronic properties of ZnSiP2: Pressure effect

First-principle calculations of the electronic, optical and elastic properties of ZnSiP2 semiconductor

“…The calculated values B and B ⁄ listed in Table 1, which are in good agreement with the experimental and reported values. Our calculated value of B is more close to the experimental value in comparison to the value reported by earlier workers [23].…”

“…The calculated values of lattice parameters are underestimated approximately by 0.05% from the experimental values [30]. We have also calculated the value of the internal parameter (u) of ZnSiP 2 and listed in Table 1 along with the experimental value and the values reported by different researchers [12,23,32]. Table 1 shows that the calculated value of u is in good agreement with the experimental and reported values.…”

“…The value of energy gap obtained using LDA scheme is 31% smaller than the experimental value of 2.01 eV [16]. Our calculated value of energy gap is closer to the experimental value than the value reported by earlier workers [14,23,33]. It is important to mention that the LDA method underestimates the value of energy gap and this error is due to the discontinuity of exchange-correlation energy.…”

“…Other workers [21,22] have proposed various empirical relations to calculate the elastic constants, energy gaps and electronic polarizability of different binary and ternary semiconductors. Arab et al [23] have investigated the structural, elastic and electronic properties of ZnSiP 2 semiconductor under high pressure and found that the structure of ZnSiP 2 is stable up to 35 GPa. So far, no study on optical properties has been carried out under different pressure.…”

Linear properties of ternary chalcopyrite semiconductors

“…[44][45][46][47][48]. Recent development in the ability of computational power and advancement in modelling, using first-principle calculations within density functional theory (DFT), has made predictions of various linear and nonlinear properties of InAlP 2 and InGaP 2 [49] chalcopyrites, CdAl 2 Se 4 [50] defect chalcopyrite, AgCd 2-GaS 4 [51,52] non-centrosymmetric orthorhombic, ZnGeAs 2 [53] pnictides and other materials more accurately [54][55][56][57][58].…”