Han Yong-Hao

Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure

An investigation on the structural stabilities and electronic properties of SrX (X = S, Se and Te) under high pressure is conducted using the first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type (B1) structure (Fm3m) to the CsCl-type (B2) structure (Pm3m). The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties is discussed. The results are compared with the previous calculations and experimental data.

Structural phase transformations of ZnS nanocrystalline under high pressure

In-situ energy dispersive x-ray diffraction on ZnS nanocrystalline was carried out under high pressure by using a diamond anvil cell. Phase transition of wurtzite of 10 nm ZnS to rocksalt occurred at 16.0 GPa, which was higher than that of the bulk materials. The structures of ZnS nanocrystalline at different pressures were built by using materials studio and the bulk modulus, and the pressure derivative of ZnS nanocrystalline were derived by fitting the equation of Birch-Murnaghan. The resulting modulus was higher than that of the corresponding bulk material, which indicates that the nanomaterial has higher hardness than its bulk materials.

Phase Transition of Graphitic-C3N4 under High Pressure by In Situ Resistance Measurement in a Diamond Anvil Cell

In situ resistance measurement of Graphitic-C3N4 has been performed under high pressure in a diamond anvil cell. The result reveals that there are changes of electron transport behaviour. As the pressure increases from ambient to 30 GPa, three abnormal resistance changes can be found at room temperature and two are found at 77 K. The abnormal resistance dropped at 5 GPa is close to the phase transition pressure from the Pm2 structure to the p structure predicted by Lowther et al. [Phys. Rev. B 59 (1999) 11683] Another abnormal change of resistance at 12 GPa is related to the phase transition from g-C3N4 to cubic-C3N4 [Teter and Hemley, Science 271 (1996) 53].

In-Situ Resistivity Measurement of ZnS in Diamond Anvil Cell under High Pressure

An effective method is developed to fabricate metallic microcircuits in diamond anvil cell (DAC) for resistivity measurement under high pressure. The resistivity of nanocrystal ZnS is measured under high pressure up to 36.4 GPa by using designed DAC. The reversibility and hysteresis of the phase transition are observed. The experimental data is confirmed by an electric current field analysis accurately. The method used here can also be used under both ultrahigh pressure and high temperature conditions.

The Effect of By-pass Current on the Accuracy of Resistivity Measurement in a Diamond Anvil Cell

We report a quantitative analysis of by-pass current effect on the accuracy of resistivity measurement in a diamond anvil cell. Due to the by-pass current, the sample resistivity calculated by the van der Pauw method is obviously smaller than the actual value and the problem becomes more serious for a high-resistivity sample. For the consideration of high accuracy of resistivity measurement, a method is presented that the inside wall of the sample chamber should be covered by a polymethylmethane layer. With this highly insulating layer, the by-pass current is effectively prevented and the current density distribution inside the sample is very close to the ideal case.

Phase Transition Behavior of LiCr0.35Mn0.65O2 under High Pressure by Electrical Conductivity Measurement

The electrical conductivity of powdered LiCr0.35Mn0.65O2 is measured under high pressure up to 26.22 GPa in the temperature range 300–413 K by using a diamond anvil cell. It is found that both conductivity and activation enthalpy change discontinuously at 5.36 GPa and 21.66 GPa. In the pressure range 1.10–5.36 GPa, pressure increases the activation enthalpy and reduces the carrier scattering, which finally leads to the conductivity increase. In the pressure ranges 6.32–21.66 GPa and 22.60–26.22 GPa, the activation enthalpy decreases with pressure increasing, which has a positive contribution to electrical conductivity increase. Two pressure-induced structural phase transitions are found by in-situ x-ray diffraction under high pressure, which results in the discontinuous changes of conductivity and activation enthalpy.

Effects of high pressure on the Raman and fluorescence emission spectra of two novel 1,3,4-oxadiazole derivatives

The effects of pressure on the fluorescence emission and Raman spectra of 1,4-bis[(4-methyloxyphenyl)-1,3,4-oxadiazolyl]- 2,5-bisheptyloxyphenylene (OXD-2) and on the fluorescence emission spectra of 1,4-bis[(4-methylphenyl)-1,3,4-oxadiazolyl]phenylene (OXD-1) are investigated using a diamond anvil cell. With the increase of pressure, the intensity of the fluorescence emission increases and reaches maxima at 13GPa for OXD-1 and at 9.6GPa for OXD-2. The effect of pressure on the peak position of the emission shows a similar trend, red shift with the increase of pressure. But at higher pressures, the intensity of emission drops down dramatically. The Raman spectra of OXD-2 indicate that there appears a structural change at ca 3GPa.

Preparation and Transparent Property of the n-ZnO/p-Diamond Heterostructure

Heterostructures of an n-type ZnO film/p-type diamond film on the { 111} crystalline diamond substrate have been prepared for the first time. The electrodes of the n- and p-type semiconductors are experimentally verified to be ohmic. The diode shows a good rectification characteristic and the ratio of forward current to the reverse current exceeded 200 within the range of applied voltages of -2 to +2 V. The turn-on voltage of the diode is 0.34 V and the highest current is about 5.0 mA as the forward voltage reaches 2 V. Moreover, the diode is optically transparent in the region of 500-700 nm wavelength.

The effect of variation in pressure-induced electrode position on the measurement accuracy of sample conductivity in a diamond anvil cell

Using the finite element analysis, we study the effect of variation in pressure-induced electrode position on the measurement accuracy of the sample conductivity in diamond anvil cell with the Van der Pauw method. The results show that the electrode contact placement and electrode size play key roles in influencing the conductivity measurement accuracy. Theoretical computation reveals that the Van der Pauw method can provide an accurate result when the spacing between electrode center and sample periphery b is less than or equal to d /9 ( d is the sample diameter). Otherwise, the closer to the sample center of the contact location, the more rapidly the sample conductivity accuracy error increases. Such an effect is more significant for the semiconductor sample with high resistivity with the electrode position variation is the same.

Effects of Temperature and Pressure on a Novel 1,3,4-Oxadiazole Derivative

The electrical resistivity variation of 1,4-bis[(4-methylphenyl)-1,3,4-oxadiazolyl]phenylene (OXD-1) microcrystal is studied under variable pressure and temperature conditions by a quasi four-probe method in a diamond anvil cell. The sample resistivity is calculated with a finite element analysis method. The temperature and pressure dependencies of resistivity of OXD-1 microcrystal are measured up to 150 degrees C and 15 GPa. The resistivity decrease with temperature increasing indicates that OXD-1 exhibits an organic-semiconductor transport property in the experimental pressure region. With pressure increasing, the resistivity of OXD-1 increases firstly and reaches the maximum at about 6.2 GPa, and then begins to decrease as the pressure increases continuously. In situ x-ray diffraction data under pressure provide obvious prove that the anomaly of resistivity variation at 6.2 GPa is caused by the pressure-induced amorphism of OXD-1.