A thermodynamic approach of self- and hetero-diffusion in GaAs: connecting point defect parameters with bulk properties
A thermodynamic approach of self- and hetero-diffusion in GaAs: connecting point defect parameters with bulk properties
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DOI：
10.1039/c6ra09206c
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发表时间：
2016-05
期刊：
影响因子：
3.9
通讯作者：
V. Saltas;A. Chroneos;F. Vallianatos
中科院分区：
文献类型：
--
作者：
V. Saltas;A. Chroneos;F. Vallianatos
用cBΩ热力学模型研究了GaAs中的自扩散和异质扩散，该模型将点缺陷参数与体弹性和膨胀性质联系起来。点缺陷的热力学性质，如激活焓，激活体积，激活吉布斯自由能，激活熵和等压活化比热，计算作为温度的函数的Ga，H和各种n-和p-型掺杂剂（Si，Be，Cr，Fe和Zn）扩散在GaAs中。计算结果与文献报道的实验结果符合得很好。Ga自扩散的压力依赖性也进行了研究和扩散系数和激活体积预测在不同的温度从环境压力高达10 GPa，以上的GaAs转变为正交结构。掺杂剂的激活体积也估计在高温（1124 K），作为压力的函数。
The self- and hetero-diffusion in GaAs is investigated in terms of the cBΩ thermodynamic model, which connects point defect parameters with the bulk elastic and expansion properties. Point defect thermodynamic properties, such as activation enthalpy, activation volume, activation Gibbs free energy, activation entropy and isobaric specific heat of activation, are calculated as a function of temperature for Ga, H and various n- and p-type dopants (Si, Be, Cr, Fe and Zn) diffused in GaAs. The present calculations are in good agreement with the reported experimental results. The pressure dependence of Ga self-diffusion is also investigated and the diffusivities and activation volumes are predicted at different temperatures from ambient pressure up to 10 GPa, above which GaAs is transformed into the orthorhombic structure. The activation volumes of dopants are also estimated at high temperature (1124 K), as a function of pressure.