Tunable anharmonicity versus high-performance thermoelectrics and permeation in multilayer(GaN)_(1-x)(ZnO)_(x)  

作　　者：Hanpu Liang Yifeng Duan 梁汉普;段益峰(School of Materials and Physics,China University of Mining and Technology,Xuzhou 221116,China)

机构地区：[1]School of Materials and Physics,China University of Mining and Technology,Xuzhou 221116,China

出　　处：《Chinese Physics B》2022年第7期461-468,共8页中国物理B（英文版）

基　　金：the National Natural Science Foundation of China(Grant No.11774416);the Fundamental Research Funds for the Central Universities(Grant Nos.2017XKZD08 and 2015XKMS081);the Postgraduate Research&Practice Innovation Program of Jiangsu Province,China(Grant No.KYCX202039);the Assistance Program for Future Outstanding Talents of China University of Mining and Technology(Grant No.2020WLJCRCZL063)。

摘　　要：Nonisovalent(GaN)_(1-x)(ZnO)_(x)alloys are more technologically promising than their binary counterparts because of the abruptly reduced band gap.Unfortunately,the lack of two-dimensional(2D)configurations as well as complete stoichiometries hinders to further explore the thermal transport,thermoelectrics,and adsorption/permeation.We identify that multilayer(GaN)_(1-x)(ZnO)_(x)stabilize as wurtzite-like Pm-(GaN)_(3)(ZnO)_(1),Pmc2_(1)-(Ga N)_(1)(ZnO)_(1),P3m1-(GaN)_(1)(ZnO)_(2),and haeckelite C2/m-(GaN)_(1)(ZnO)_(3)via structural searches.P3m1-(GaN)_(1)(ZnO)_(2)shares the excellent thermoelectrics with the figure of merit ZT as high as 3.08 at 900 K for the p-type doping due to the ultralow lattice thermal conductivity,which mainly arises from the strong anharmonicity by the interlayer asymmetrical charge distributions.The p–d coupling is prohibited from the group theory in C2/m-(Ga N)_(1)(ZnO)_(3),which thereby results in the anomalous band structure versus Zn O composition.To unveil the adsorption/permeation of H^(+),Na^(+),and OH^(-)ions in AA-stacking configurations,the potential wells and barriers are explored from the Coulomb interaction and the ionic size.Our work is helpful in experimental fabrication of novel optoelectronic and thermoelectric devices by 2D(GaN)_(1-x)(ZnO)_(x)alloys.

关 键 词：thermal transport ANHARMONICITY THERMOELECTRICITY nonisovalent alloys 

分 类 号：TG139[一般工业技术—材料科学与工程]