First-Principle Calculations of Band Structures of InAsPSb
Date Issued
2016
Date
2016
Author(s)
Hsueh, Chih-Han
Abstract
We simulate the bandstructure of binary alloy InAs, InP, InSb and quaternary alloy InAsPSb (InAs0P3Sb1, In4As1P2Sb1, In4As2P1Sb1) by using the simulation package, V.A.S.P., and we use hybrids function and consider spin-orbit coupling effect to correct the bandgap. The result of binary alloy are 0.416, 1.325, 0.178(eV), and quaternary alloy are 0.610, 0.457, 0.225 (eV). The Fermi energy by simulation is 2.979, 3.211 and 3.823(eV) for binary alloy InAs, InP and InSb, and the Fermi energy of quaternary alloy is 0.610, 0.457, 0.255(eV). In In4As0P3Sb1, when antimonide is doped in indium phosphide, it causes the raise of Fermi energy, and the conduction band goes down to get closer to the indium antimonide, In In4As1P2Sb1, we find the Fermi energy rises more, but the indium arsenide’s Fermi energy is lowest among of binary alloy. We speculate it is because of the adding of arsenide, making the atoms in the crystal more mess than In4As0P3Sb1. The conduction band still hangs around indium antimonide; In In4As2P1Sb1, phosphide and antimonide are doped in indium arsenide, making the raise of Fermi energy, but its Fermi energy is lower than In4As1P2Sb1. We speculate it is because the atom in crystal is neater than In4As1P2Sb1. In analysis of density of states, antimonide will make bandgap go down, but it will not provide any states in conduction band around the bandgap.
Subjects
first-principles
InAsPSb
Hybrids functional
band-gap
band-structure
Type
thesis
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