红外碲镉汞材料氢钝化行为的第一性原理研究微电子学与固体电子学专业论文.docxVIP

Abstract HgCdTe is a very important fundamental infrared semiconductor material for our national high technology, HgCdTe and related devices have been adopted as the key component in the region of our independent space technology and used in the weather satellite of our country. With the development of the HgCdTe materials and the infrared detection technology, the theoretical analysis of the properties of HgCdTe cannot only rely on the empirical method. In this way, the analysis of the properties of the HgCdTe materials and the phenomena in the devices fabricated by HgCdTe need to be based on the full quantum theoretical methods. In our present paper we have carried out first principle total energy calculations to systemically investigate the effects of hydrogen impurities and hydrogen-cation vacancy complex impurities on the electronic properties, the structural relaxation and the bonding mechanism of the infrared materials Hg1-xCdxTe. The studies can provide the full quantum theoretical analytic bases for the improvement of the infrared technology, especially for the infrared focal plane technology. The main results are as follows: The structural and the electronic properties of three different types interstitial hydrogen impurity in CdTe and Hg0.75Cd0.25Te have been studied systemically. The most stable configuration of interstitial hydrogen impurity in CdTe and Hg0.75Cd0.25Te has been found. In combination of the ELF and the ionizing-charge density, the bonding mechanism of H in CdTe and Hg0.75Cd0.25Te has been analyzed. The electronic property of interstitial hydrogen has been analyzed by the method of formation energy and density of state. The structural and electronic properties of hydrogen–cation vacancy complex in CdTe and Hg0.75Cd0.25Te have been studied systemically. The stablest complex has been predicted by using the formation energy and the binding energy. The mechanism of the hydrogen passivation effect was also briefly discussed in our present study