On the equilibrium charge density at tilt grain boundaries
On the equilibrium charge density at tilt grain boundaries
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关于倾斜晶界处的平衡电荷密度
DOI：
10.1063/1.367381
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发表时间：
1998
影响因子：
3.2
通讯作者：
D. Clarke
中科院分区：
文献类型：
--
作者：
V. Srikant;D. Clarke
使用蒙特卡罗模拟计算倾斜晶界的平衡电荷密度和自由能作为其取向错误的函数，该模拟考虑了与晶界处的电荷相关的静电能和构型能。计算出的平衡电荷密度随着晶界角的增加而增加并接近饱和值。大角度晶界处的平衡电荷密度与 GaAs 中大角度倾斜晶界的实验值非常吻合。计算的晶界静电能与高施主密度下的一维泊松方程的解析解一致，但表明解析解高估了较低施主密度下的静电能。
The equilibrium charge density and free energy of tilt grain boundaries as a function of their misorientation is computed using a Monte Carlo simulation that takes into account both the electrostatic and configurational energies associated with charges at the grain boundary. The computed equilibrium charge density increases with the grain-boundary angle and approaches a saturation value. The equilibrium charge density at large-angle grain boundaries compares well with experimental values for large-angle tilt boundaries in GaAs. The computed grain-boundary electrostatic energy is in agreement with the analytical solution to a one-dimensional Poisson equation at high donor densities but indicates that the analytical solution overestimates the electrostatic energy at lower donor densities.