Structural and Electronic Properties of ZnSiAs2, ZnSnAs2, and Their Mixed Crystals ZnSi1 – xSnxAs2

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

“…However, the calculation performed with GGA + mBJ potential has been reported more accurate because GGA + mBJ calculations are orbital independent by imbibing hybrid functional 33,37 . In addition, for the computations of electronic and optical properties of II‐IV‐V 2 compounds, GGA + mBJ has been reported as accurate potential 24,38–40 . A similar kind of trend is also observed in present calculations (Table 1).…”

“…33,37 In addition, for the computations of electronic and optical properties of II-IV-V 2 compounds, GGA + mBJ has been reported as accurate potential. 24,[38][39][40] A similar kind of trend is also observed in present calculations (Table 1). The bandgap obtained from GGA + mBJ approximation is 2.04 eV, whereas the computed bandgap from HSE06 18 and GW 12 approximations are 2.04 and 1.83 eV, respectively.…”

“…The slight increase (5%) in the bandgap of MgSiP 2 compound on Sn doping at Si cite may be due to the difference in the electronegativity of both the atoms. Further, the disorder induced due to the lattice mismatch of Si and Sn may also be the reason behind the increase in the bandgap of MgSiP 2 on Sn doping 24 . In the case of co‐doped compound, Mg 0.9375 N 0.0625 Si 0.9375 Sn 0.0625 P 2 , VBM, and CBM are lying at different k points that show the indirect semiconducting behavior of this compound.…”

“…In some of the earlier studies on chalcopyrites, Sn atom has been used as a dopant to tune their bandgap, which improves the optoelectronic properties of chalcopyrites. [22][23][24] Similarly, it is also reported that the doping of V-group elements (N, P) in chalcopyrites compounds changes the electronic properties of the chalcopyrite compounds. [25][26][27] This has motivated us to perform a systematic investigation on the structural, electronic, and optical properties of Sn and N doped mono and co-doped MgSiP 2 to find the effect of doping on optoelectronic properties of compounds.…”

“…For the n‐type and p‐type doping in MgSiP 2 , we have chosen the Sn and N atoms, respectively. In some of the earlier studies on chalcopyrites, Sn atom has been used as a dopant to tune their bandgap, which improves the optoelectronic properties of chalcopyrites 22–24 . Similarly, it is also reported that the doping of V‐group elements (N, P) in chalcopyrites compounds changes the electronic properties of the chalcopyrite compounds 25–27 .…”