摘要
基于线性响应的密度泛函微扰理论研究了Cu掺杂纤锌矿结构氧化物ZnO的热学参数和热学性能。结果表明,Cu掺杂导致ZnO氧化物晶胞减小;在计算温度区间,纯的ZnO和Cu掺杂的ZnO的晶格热容均随温度升高不断增大,Cu掺杂的ZnO具有较高的晶格热容;纯的ZnO和Cu掺杂ZnO的晶格热容在最高温度900K时分别达到69.1J·(mol-1·K-1)和152.8J·(mol-1·K-1)。纯的ZnO和Cu掺杂ZnO的德拜温度均随温度升高而不断增大;在175K以下,Cu掺杂ZnO体系的德拜温度高于未掺杂体系,在175K以上,Cu掺杂ZnO体系的德拜温度低于未掺杂体系。Cu掺杂在ZnO中引入了新的振动模式。Cu掺杂ZnO氧化物应具有较高的晶格热导率。
The thermal consants and the thermal properties of the Cu doped wurrite type ZnO was investigated based on the linear response density perturbation functional theory.The results showed that Cu doping could cause the decrease of ZnO oxide unit cell,and the lattice heat capacity increased with increasing temperature for both pure ZnO and Cu doped ZnO systems,and the Cu doped system had larger lattice heat capacity.The maximum temperature reached to 69.1J·mol-1·K-1 and 152.8J·mol-1·K-1 respectively for pure ZnO and the Cu doped ZnO at900 K.The Debye temperature increased with increasing temperature for both systems,and the Cu doped system had higher Debye temperature value than that of the pure ZnO system below 175K;the Debye temperature value went lower than that of the pure ZnO system above 175 K.New vibrational modes were introduced by Cu doping,and the Cu doped ZnO system had higher lattice thermal conductivity.
出处
《压电与声光》
CSCD
北大核心
2015年第5期858-862,共5页
Piezoelectrics & Acoustooptics
基金
国家自然科学基金资助项目(51201037,11347141)
北京市自然科学基金资助项目(2122020)
河南省科技基金资助项目(132300410071)
“青年骨干教师”基金资助项目
