Carbon substitution enhanced electronic and optical properties of MgSiP2 chalcopyrite through TB-mBJ approximation

First principle investigations of structural, electronic, and optical properties of N‐ and Sn‐doped MgSiP 2

“…Nonlinear optical properties for Mg‐IV‐V 2 (IV═Si, Ge, Sn; V═P, As), along with the electronic structure, optical and thermodynamic properties have been investigated using the DFT calculations to highlight the potential utilization of these compounds in various linear and nonlinear applications 18 . It is reported that when the concentration of C is increased in MgSi 1‐ x C x P 2 ( x = 0.25, 0.5, 0.75), the bandgap of MgSiP 2 reduces, and this reduction in energy gap leads to the improvement in absorption of light in the visible range, which makes these alloys promising candidates for photovoltaic applications 19 . 2D monolayer of SiP 2 has been reported as an indirect band semiconductor with its potential for optoelectronics applications 20 .…”

“…18 It is reported that when the concentration of C is increased in MgSi 1-x C x P 2 (x = 0.25, 0.5, 0.75), the bandgap of MgSiP 2 reduces, and this reduction in energy gap leads to the improvement in absorption of light in the visible range, which makes these alloys promising candidates for photovoltaic applications. 19 2D monolayer of SiP 2 has been reported as an indirect band semiconductor with its potential for optoelectronics applications. 20 Very recently, Pu et al 21 have reported the bandgap of 2D MgSiP 2 as 1.20 eV.…”