Ab initio CALCULATIONS OF POLARIZATION, PIEZOELECTRIC CONSTANTS, AND ELASTIC CONSTANTS OF InAs AND InP IN THE WURTZITE PHASE
Hajlaoui C., Pedesseau L., Raouafi F., Ben CheikhLarbi F., Even J., Jancu J.-M.

Received: February 9, 2015

DOI: 10.7868/S0044451015080106

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We report first-principle density functional calculations of the spontaneous polarization, piezoelectric stress constants, and elastic constants for the III-V wurtzite structure semiconductors InAs and InP. Using the density functional theory implemented in the VASP code, we obtain polarization values -0.011 and -0.013 C/m², and piezoelectric constants e₃₃ (e₃₁) equal to 0.091 (-0.026) and 0.012 (-0.081) C/m² for structurally relaxed InP and InAs respectively. These values are consistently smaller than those of nitrides. Therefore, we predict a smaller built-in electric field in such structures.