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采用脉冲直流磁控溅射技术与基于密度泛函理论的平面波赝势方法对B掺杂ZnO(BZO)薄膜进行了研究.以B2O3:ZnO陶瓷靶为溅射靶材,制备了低电阻率、可见和近红外光区高透过率的BZO薄膜.系统地研究了衬底温度对BZO薄膜的结构、光电特性的影响.结果表明:适当的增加衬底温度可以促进BZO薄膜结晶质量改善,晶粒尺寸增加,迁移率增大,电阻率降低.在200 C时制备了电阻率为7.03×10 4·cm,400—1100 nm平均透过率为89%的BZO薄膜.理论模拟结果表明:在BZO薄膜中,以替位方式掺入的B(BZn)的形成能最低,B主要以替位形式掺入ZnO,其次分别为八面体间隙(BIO)和四面体间隙(BIT)的掺杂方式.B掺入后,费米能级穿过导带,材料表现出n型半导体特性,光学带隙展宽,导电电子主要来源于B 2p,O 2p及Zn 4s电子轨道.
B-doped ZnO (BZO) thin films were studied by pulsed direct-current magnetron sputtering and plane-wave pseudopotential method based on density functional theory.With B2O3: ZnO ceramic target as sputtering target, low resistivity, Visible and near-infrared region BZO thin films.The effect of substrate temperature on the structure and photoelectric properties of BZO thin films has been investigated systematically.The results show that proper increase of substrate temperature can improve the crystal quality of BZO thin films, BZO films with resistivity of 7.03 × 10 4 · cm and average transmittance of 400-1100 nm of 89% were prepared at 200 C with the increase of grain size, the mobility increased and the resistivity decreased.The theoretical simulation results show that in the In the BZO thin films, B (BZn) doped by substitutional sites has the lowest formation rate, while B mainly incorporates ZnO as an alternative site, followed by doping of octahedral interstitials (BIO) and tetrahedral interstitials (BIT) After the B doping, the Fermi level passes through the conduction band, the material exhibits n-type semiconductor properties, and the optical bandgap broadens. The conduction electrons are mainly derived from the B 2p, O 2p and Zn 4s electron orbitals.