Chengxiao Peng

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ZnO thin films with three different types of surface structures, smooth, large nanowall-networks, and small nanowall-networks, were grown by a vapor phase transport process. The XRD patterns of these samples showed a high c-axis orientation. Photoluminescence spectra of these samples showed that the intensities of ultraviolet (UV) emission from ZnO thin(More)
Magnetic ZnO, one of the most important diluted magnetic semiconductors (DMS), has attracted great scientific interest because of its possible technological applications in optomagnetic devices. Magnetism in this material is usually delicately tuned by the doping level, dislocations, and local structures. The rational control of magnetism in ZnO is a highly(More)
The effects of doping on the transport properties of Ca5Al2Sb6 are investigated using first-principles electronic structure methods and Boltzmann transport theory. The calculated results show that a maximum ZT value of 1.45 is achieved with an optimum carrier concentration at 1000 K. However, experimental studies have shown that the maximum ZT value is no(More)
We have investigated the structural, electronic, and magnetic properties of A-site-ordered double-perovskite-structured oxides, AA'3B4O12 (A = Na, Ca, and La) with Mn and V at A' and B sites, respectively, using first-principle calculations based on the density functional theory. Our calculation results show that the antiferromagnetic phase is the ground(More)
The effects of doping ZnO nanowires with Al, Ga and Sb on their electronic structure and thermoelectric properties are investigated by first-principles calculations. We find that the band gap of ZnO nanowires is narrowed after doping with Al and Ga, while band gap broadening is observed in Sb doped ZnO nanowires. The lattice thermal conductivity of ZnO(More)
Engineering atomic-scale native point defects has become an attractive strategy to improve the performance of thermoelectric materials. Here, we theoretically predict that Ag-Mg antisite defects as shallow acceptors can be more stable than other intrinsic defects under Mg-poor‒Ag/Sb-rich conditions. Under more Mg-rich conditions, Ag vacancy dominates the(More)
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