We compute the thermal conductivity, κ, of five representative III–V ternary alloys—namely In _x Ga_1 − x As, GaAs_1 − x P _x , InAs_1 − x Sb _x , GaAs_1 − x N _x , and GaP_1 − x N _x —in the whole range of compositions, and in zincblende and wurtzite crystal phases, using a first-principles approach and solving the phonon Boltzmann transport equation beyond the relaxation time approximation. We discuss the tunability of the thermal conductivity with the composition of the alloy, reporting a steep decrease in the thermal conductivity, followed by a wide plateau and a steep increase common in systems with lattice disorder. We also test the approximation consisting in considering impurities at small values of x as bare mass defects, neglecting their chemical identity, and discuss its validity.

我们计算了五种代表性 III-V 三元合金的热导率κ，即 In _x Ga _{1 −  x} As、GaAs _{1 −  x} P _x、InAs _{1 −  x} Sb _x、GaAs _{1 −  x} N _x和 GaP _{1 −  x} N _x - 在整个组成范围内，在闪锌矿和纤锌矿晶相中，使用第一性原理方法并求解超出弛豫时间近似值的声子玻尔兹曼输运方程。我们讨论了热导率与合金成分的可调性，报告了热导率的急剧下降，然后是一个宽阔的平台和在具有晶格无序的系统中常见的急剧增加。我们还测试了近似值，将x值较小的杂质视为裸质量缺陷，忽略它们的化学特性，并讨论其有效性。