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Quaternary MgSiN_2-GaN alloy semiconductors for deep UV applications

Ozan DernekWalter R.L. Lambrecht
Aug 2022
摘要
Ultra-wide direct band gap semiconductors hold great promise for deepultraviolet opto-electronic applications. Here we evaluate the potential ofMgSiN$_2$-GaN alloys for this purpose. Although MgSiN$_2$ itself has anindirect gap $\sim$0.4 eV below its direct gap of $\sim$6.5 eV, its differentsign lattice mismatch from GaN in two different basal plane directions couldavoid the tensile strain which limits Al$_x$Ga$_{1-x}$N on GaN for high $x$.Two octet-rule preserving structures (with space groups $Pmn2_1$ and $P1n1$) ofa 50% alloy of MgSiN$_2$ and GaN are investigated and are both found to havegaps larger than 4.75 eV using quasiparticle self-consistent (QS) $GW$calculations. Both are nearly direct gap in the sense that the indirect gap isless than 0.1 eV lower than the direct gap. Their mixing energies are positiveyet small, with values of 8 (31) meV/atom for $Pmn2_1$ ($P1n1$) indicating onlya small driving force toward phase separation.
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