Erratum: Understanding the Intrinsic P-Type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2 (ACS Applied Energy Materials (2018) 1:11 (6600−6608) DOI: 10.1021/acsaem.8b01520)

Abstract

We appreciate critical reading of our work by Gorai and Stevanovic and thank them for pointing out errors in our paper. The following additions and corrections are presented. 1. The band gap presented in the original paper was from the calculations from CASTEP instead of VASP; consequently, the defect energetics reported in Figure 4 in the original paper are not internally consistent. It is added in this Correction, indicating that more experimental and computational investigations of true band gaps of Mg3Sb2 are needed. 2. The (VMg(2) + MgI ) complex reported in the original paper is unstable and relaxes into a pristine Mg3Sb2 structure based on the results from NEB calculations. In addition, the penalty for the drifting of Mg(2) toward the MgI site is much lower than the formation energies of individual VMg(2) and MgI defects, indicating the higher probability of formation of an intermediate (VMg(2)+MgI) complex in comparison with the formation of VMg(2) and MgI, individually, which may contribute to the persistent p-type behavior for Mg-rich Mg3Sb2,.