Tunable thermal conductivity of ternary alloy semiconductors from first-principles

被引:1
|
作者
De Santiago, Francisco [1 ,2 ]
Raya-Moreno, Marti [3 ]
Miranda, Alvaro [2 ]
Cruz-Irisson, Miguel [2 ]
Cartoixa, Xavier [3 ]
Rurali, Riccardo [1 ]
机构
[1] CSIC, Inst Ciencia Mat Barcelona ICMAB, Campus Bellaterra, Barcelona 08193, Spain
[2] ESIME Culhuacan, Inst Politecn Nacl, Ave Santa Ana 1000, Mexico City 04440, DF, Mexico
[3] Univ Autonoma Barcelona, Dept Engn Elect, Barcelona 08193, Spain
关键词
thermal conductivity; phonons; density-functional theory; alloys; Boltzmann transport equation; BOLTZMANN TRANSPORT-EQUATION; LONG-RANGE ORDER; VEGARDS LAW; BAND-GAP; PHASE; GAAS; NANOWIRES; PHONONS; IN0.53GA0.47AS; SUPERLATTICES;
D O I
10.1088/1361-6463/ac036d
中图分类号
O59 [应用物理学];
学科分类号
摘要
We compute the thermal conductivity, kappa, of five representative III-V ternary alloys-namely In x Ga1 - x As, GaAs1 - x P x , InAs1 - x Sb x , GaAs1 - x N x , and GaP1 - 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.
引用
收藏
页数:9
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