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Mg-Ti-H體系電子結(jié)構(gòu)與光學(xué)性質(zhì)的第一性原理計算
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遼寧省高等學(xué)校杰出青年學(xué)者成長計劃(LJQ2012016)


First-Principles Calculation of Electronic Structures and Optical Properties of Mg-Ti-H System
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    摘要:

    采用基于密度泛函理論的第一性原理贗勢平面波方法,對不同Ti含量的MgxTi(1-x)H2 (x=0.25, 0.5, 0.75, 0.875)體系的電子結(jié)構(gòu)進(jìn)行研究,并預(yù)測其光學(xué)性質(zhì)。電子態(tài)密度計算結(jié)果表明:在MgH2中加入Ti原子,使MgxTi(1-x)H2體系呈現(xiàn)金屬特性,這源于Ti誘導(dǎo)費米能級處電子密度增加和費米能級附近能隙消失。電荷密度分析進(jìn)一步得到了Ti-H原子間形成比Mg–H原子間更強的共價鍵的成鍵本質(zhì)。光學(xué)性質(zhì)預(yù)測結(jié)果表明,MgxTi(1-x)H2體系中Ti含量對其可見光能量附近的光學(xué)性質(zhì)存在重要影響,較低Ti含量(如Mg0.875Ti0.125H2)不利于提高其可見光的吸收能力,而較高Ti含量(如Mg0.25Ti0.75H2)則對可見光的反射較高。計算結(jié)果為制備具有優(yōu)良的太陽光吸收能力和光電轉(zhuǎn)化效率的Mg-Ti-H光電材料提供了理論依據(jù)。

    Abstract:

    The first-principles calculations were performed to investigate the electronic structure and the optical properties of the MgxTi(1-x)H2 (x = 0.25, 0.5, 0.75, 0.875) systems with different Ti contents by the pseudopotential plane-wave method based on density functional theory. The electronic densities of state reveal that the MgxTi(1-x)H2 hydrides exhibit metallic characteristics by adding Ti atom to MgH2 hydride. It originates from the increasing of the valence electrons at Fermi level and the vanishing of band gap near Fermi level. The bonding nature of the hydrides was investigated by analyzing the charge distribution of MgxTi(1-x)H2, and it shows stronger covalent bonding between Ti and H than between Mg and H. The calculated results from the optical properties of MgxTi(1-x)H2 show that Ti content in MgxTi(1-x)H2 systems has an important influence on the optical properties near visible light energy region. For the lower Ti content in MgxTi(1-x)H2 such as x=0.875, it is not favorable to improve absorption over the whole visible region. Whereas the reflection is high for the higher Ti content, such as x=0.25. The calculated results provide a theoretical basis for preparing Mg-Ti-H photoelectric materials with excellent absorption and photoelectric conversion efficiency over the whole visible region.

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杜曉明,李武會,吳二冬. Mg-Ti-H體系電子結(jié)構(gòu)與光學(xué)性質(zhì)的第一性原理計算[J].稀有金屬材料與工程,2013,42(6):1215~1220.[Du Xiaoming, Li Wuhui, Wu Erdong. First-Principles Calculation of Electronic Structures and Optical Properties of Mg-Ti-H System[J]. Rare Metal Materials and Engineering,2013,42(6):1215~1220.]
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  • 收稿日期:2012-06-18
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