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The Influence of Boron Dopant on the Structural and Mechanical Properties of Silicon: First Principles Study

机译：硼掺杂对硅的结构和力学性能的影响：第一原理研究

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Boron (B) is usually used to produce p-type silicon to form the base layer in wafer-based silicon solar cells. The main objective of this work is to investigate the influence of B doping on the structural and mechanical properties of silicon. Using CASTEP program, which uses the density functional theory (DFT), with a plane wave basis, the structural, electronic, and mechanical properties of pure Si and the solid solution Si_(1-x)B_x (0.0001 ≤ x ≤ 0.05) were studied. The structure, density of states, band structure, and elastic properties were computed. It is found that as B concentration increases, the lattice constant increases, Bulk modulus (B), Shear modulus (G), and Young modulus (E) decreases. The ratio G/B decreases and Poisson's ratio (v) increases. The decrease of G/B and increase of v mean that brittleness of Si decreases by increasing B concentration.
机译：硼（B）通常用于生产p型硅以在晶片基硅太阳能电池中形成基层。这项工作的主要目的是探讨B掺杂对硅的结构和力学性能的影响。使用使用密度函数理论（DFT）的Castep程序，具有平面波基础，纯Si的结构，电子和机械性能和固溶体Si_（1-x）B_x（0.0001≤x≤0.05）是研究过。计算了状态，频带结构和弹性特性的结构，密度。发现，随着B浓度的增加，晶格常数增加，块状模量（B），剪切模量（G）和幼年模量（e）降低。比率G / B降低，泊松比（V）增加。 G / B的降低和V的增加意味着Si的脆性通过增加B浓度降低。

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