Johansson Jonas, Ghasemi Masoomeh, Sivakumar Sudhakar, Mergenthaler Kilian, Persson Axel R, Metaferia Wondwosen, Magnusson Martin H
Solid State Physics, Lund University, Box 118, 221 00 Lund, Sweden.
NanoLund, Lund University, 221 00 Lund, Sweden.
Nanomaterials (Basel). 2020 Dec 16;10(12):2524. doi: 10.3390/nano10122524.
We have previously demonstrated that we can grow p-type GaAs nanowires using Zn doping during gold catalyzed growth with aerotaxy. In this investigation, we show how to calculate the hole concentrations in such nanowires. We base the calculations on the Zhang-Northrup defect formation energy. Using density functional theory, we calculate the energy of the defect, a Zn atom on a Ga site, using a supercell approach. The chemical potentials of Zn and Ga in the liquid catalyst particle are calculated from a thermodynamically assessed database including Au, Zn, Ga, and As. These quantities together with the chemical potential of the carriers enable us to calculate the hole concentration in the nanowires self-consistently. We validate our theoretical results against aerotaxy grown GaAs nanowires where we have varied the hole concentration by varying the Zn/Ga ratio in the aerotaxy growth.
我们之前已经证明，在气相传质的金催化生长过程中，通过锌掺杂能够生长出p型砷化镓纳米线。在本研究中，我们展示了如何计算此类纳米线中的空穴浓度。我们的计算基于张-诺思拉普缺陷形成能。利用密度泛函理论，我们采用超胞方法计算了缺陷（即位于镓位点上的锌原子）的能量。液态催化剂颗粒中锌和镓的化学势是根据一个包括金、锌、镓和砷的热力学评估数据库计算得出的。这些量与载流子的化学势一起，使我们能够自洽地计算纳米线中的空穴浓度。我们将理论结果与气相传质生长的砷化镓纳米线进行了验证，在气相传质生长过程中，我们通过改变锌/镓比来改变空穴浓度。
