Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme

Abstract

Abstract The effect of (Be- and P-) dopant has been investigated on the electronic structure and optoelectronic properties of LiMgN alloy, where the (Be and P) amount is 6.25%. The LiMgN alloy has an XYZ form which is crystallized in the F 4 ¯ 3 m (N° 216) space group. The ‘X and Y ’ are being substituted by Be and Z is substituted by P. The present investigation is carried out within the Wien2K package inside the TB-mBJ approximation. The present findings show that the Burstein–Moss (BM) shift is observed when Be is being in the Li position, and the Fermi level lies inside the CB. The ‘apparent band gap’ of Be doped LiMgN semiconductor is increased as the absorption edge is pushed to higher energies as a result of some states close to the CB being populated. This conduct is significant, as it gives a chance to get different optical characteristics for the same material and the ‘apparent band gap’ is equal to the actual band gap plus Burstein–Moss (BM) shift. The transmittance T(%) of Be element in the Y site is 76%. For the P doped LiMgN, the transmittance is 73%.