钙钛矿型氧化物半导化掺杂与表面吸附光电特性的理论研究
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摘要
SrTiO3是一种钙钛矿型宽禁带氧化物,室温下禁带宽度3.2eV,对可见光透明。适当掺杂后,SrTiO3可变为良好的半导体和导体,应用于宽禁带透明半导体和透明导电领域,如透明薄膜晶体管(transparent thin film transistor, TTFT)、太阳能电池、有机电致发光器件等。特别是利用n型SrTiO3作为TTFT的有源沟道层,本征多晶SrTiO3充当栅绝缘层,制备出的透明全钙钛矿结构TTFT,其电学性能优于传统的非晶硅TFT,这在很大程度上拓宽了TTFT的应用领域。而层状钙钛矿结构氧化物Sr2TiO4具有和SrTiO3类似的电子结构,是一种潜在的宽禁带透明导电氧化物材料。
目前,研究者已对SrTiO3的半导化掺杂做了大量的研究工作,并取得了一定的进展,但对其电子结构的了解还很匮乏。对层状钙钛矿型透明导电氧化物Sr2TiO4的半导化掺杂工作尚处于起步阶段,急需理论指导。同时,随着微电子器件尺寸持续减小和比表面积增加,半导体材料表面性质对器件性能的影响越来越突出。CO分子吸附在SrTiO3表面,将极大影响SrTiO3表面的电学性质。然而目前这方面的实验信息非常少,相关理论方面的报道也很少。
基于此,本论文采用基于密度泛函理论的第一性原理计算方法,首先,选择Nb、Sb、La作为施主元素,In、Sc作为受主元素,研究了半导化掺杂对SrTiO3及Sr2TiO4的电学、光学性质及稳定性的影响,为实验上制备光电性能优良的、可用于TTFT的钙钛矿型透明导电薄膜提供理论依据；其次,在构型计算的基础上,研究了CO分子与SrTiO3(100)表面的作用机制,分析讨论了CO吸附SrTiO3(100)表面行为对材料结构和电导率的影响。主要的研究内容及研究结果如下：
1、选择Nb、Sb、La作为施主元素,研究了n型半导化掺杂对SrTiO3的电学、光学性质及稳定性的影响。计算结果表明：Nb、Sb、La n型掺杂SrTiO3体系的结构稳定。LaSr缺陷和NbTi缺陷在SrTiO3材料中的形成能小于SbTi缺陷的形成能；La、Nb的电离能亦小于Sb的电离能。因而,La和Nb是较好的n型SrTiO3施主掺杂元素。La3+离子和Nb5+离子在母体化合物SrTiO3中完全电离,费米能级进入导带,体系显示n型简并半导体特征。Sb掺杂后,SrTiO3:Sb体系的导带底发生畸变,有一小部分电子被杂质原子周围的Ti原子所束缚。掺杂后,SrTiO3:Nb和SrTiO3:La体系的可见光透过率均有明显的提高,且可见光透过率均高于90%。
2、选择In、Sc作为受主元素,研究了p型半导化掺杂对SrTiO3的电学、光学性质及稳定性的影响。计算结果表明：In、Sc p型掺杂SrTiO3体系的结构稳定,掺杂仅引起杂质原子近邻区域的几何结构发生较小的变化。In在SrTiO3中的电离能为0.1336eV,小于Sc在SrTiO3中的电离能0.2088eV。但是,InTi缺陷的形成能远大于ScTi缺陷的形成能,InTi缺陷在SrTiO3中较难生成。即在相同的制备条件下,Sc比In更易于掺入到SrTi03材料的晶格中。掺杂后,SrTiO3：In和SrTiO3：Sc体系光学吸收边发生蓝移,掺杂体系的可见光透过率有了明显的提高,在350-625 nm波长范围透过率高于85%。
3、研究了本征Sr2TiO4晶体的电子结构及光学性质。计算结果表明：在Sr2TiO4晶体中,SrO层的插入,使得SrTiO3层Ti原子在c轴方向的联系被阻断,Ti原子的相互作用被局限在ab平面内,沿c轴方向的Ti-O(2)键的强度弱于ab平面内Ti-O(1)键的强度。Sr2TiO4晶体的吸收带边强烈依赖于电磁场极化方向,其(001)极化方向的吸收带边远大于(100)、(010)方向。这表明在Sr2TiO4透明导电薄膜的制备过程中,沿(001)方向生长的Sr2TiO4材料具有较好的光学透明性。
4、选择Nb、La作为施主元素,研究了n型掺杂对Sr2TiO4体系的电学、光学性质及稳定性的影响；分析讨论了本征氧空位缺陷对Sr1.9375La0.0625TiO396875几何结构及电学性质的影响。计算结果表明：Nb、Lan型掺杂Sr2TiO4体系的结构稳定。Sr2TiO4材料中LaSr缺陷的形成能小于NbTi缺陷的形成能；La在Sr2TiO4中的电离能为0.1078eV,小于Nb在Sr2TiO4中的电离能0.1345eV。因而,La是较好的n型Sr2TiO4施主掺杂元素。Nb、La掺杂在母体化合物Sr2TiO4中引入了大量由掺杂原子贡献的自由载流子—电子,费米能级进入导带,体系显示n型简并半导体特征。掺杂后,Sr2Nb0.125Ti0.875O4和Sr1.9375LaO.0625TiO4的光学吸收边发生蓝移,掺杂体系的光学透过率有了明显的提高。
对Sr1.9375La0.0625TiO3.96875体系,Vo易于出现在ab平面的O(1)位置。引入Vo后,Sr1.9375La0.0625TiO3.96875体系导带底产生了一条杂质能级,该杂质能级局域性很强,电活性很差,因而对Sr1.9375La0.0625TiO3.96875体系电导率的贡献很小。
5、选择In、Sc作为受主元素,研究了p型掺杂对Sr2TiO4体系的电学、光学性质及稳定性的影响。计算结果表明：In、Sc掺杂后,Sr2In0.125Ti0.875O4和Sr2Sc0.125Ti0.875O4体系显示p型简并半导体特征,掺杂体系的稳定性降低。Sr2TiO4材料中ScTi缺陷的形成能远小于InTi缺陷的形成能,Sc的电离能略大于In的电离能。因而,Sc是较好的p型Sr2TiO4受主掺杂元素。此外,Sr2In0.125Ti0.875O4和Sr2Sc0.125Ti0.875O4体系的吸收边变得平缓,光学吸收边发生红移,掺杂Sr2TiO4体系的可见光透过率显著降低。
6、选择CO分子作为吸附质,研究了CO分子与SrTiO3(100)表面的作用机制,分析讨论了CO对SrTiO3(100)表面电学性质的影响。计算结果表明：CO以物理吸附的方式吸附到SrTiO3(100)表面。吸附时,CO易于以C端向下的方式垂直吸附在SrTiO3(100)表面,且SrTiO3(100)-TiO2终端表面的化学活性大于SrTiO3(100)-SrO终端表面。吸附前后SrTiO3(100)-TiO2终端表面的电学性质不变。
在SrTiO3(100)-TiO2终端表面引入氧空位后,CO与SrTiO3(100)-TiO2终端表面的相互作用显著增强。SrTiO3(100)-TiO2缺陷表面的电子态密度分布发生显著变化,费米能级Ef附近产生了局域的表面态,费米能级Ef被钉扎在表面态中,从而增加了SrTiO3材料半导化掺杂的难度,使掺杂难以对SrTiO3材料的电导率产生明显的改善。
Strontium titanate(SrTiO3), a typical perovskite material, is a wide-gap oxide with a band gap of about 3.2eV at room temperature. It is transparent in the visible light region. Properly doped with n-type or p-type impurities, SrTiO3 becomes a good semiconductor or conductor. These characteristics become great advantages when SrTiO3 is used in the field of transparent electronics, such as transparent thin film transistor, solar cell, organic light emitting devices, and so on. In particular, the electronic performance of the all-SrTiO3 transparent thin film transistor, in which n-type doped SrTiO3 acts as a conducting channel and stoichiometric SrTiO3 as a dielectric barrier, is superior to that of the conventional amorphous silicon thin film transistor. While the electronic structure of the layered perovskite oxide Sr2TiO4 is similar to that of SrTiO3. It is a candidate for transparent conductive materials. Up to now, although large numbers of research work in n-type and p-type doped SrTiO3 has been carried out and some progress has been made, the electronic structure of n-type and p-type doped SrTiO3 is rarely reported. Research work in n-type and p-type doped Sr2TiO4 is at the initial stage and much theoretical guidance is needed. Meanwhile, with the size scale downward of devices and the increase of specific surface area of devices, the surface properties of semiconductor materials become more and more dominative in the performance of electronic devices. CO molecule that adsorbs on the surface will greatly affect the electrical properties of SrTiO3 surface. However, until now experiments in this respect is lack, the relevant theoretical work is also lack.
In this thesis, the first-principles calculation based on the density functional theory has been performed to investigate the effect of acceptor and donor doping on the electrical properties, optical properties and structural stability of SrTiO3 and Sr2TiO4. The selected donor element is Nb, Sb and La, and the acceptor element is In and Sc. The theoretical study of n-type and p-type doped SrTiO3 and Sr2TiO4 will be important for the preparation of the perovskite-type transparent conductive films and manufacture of transparent electronic devices (e.g. the all-perovskite transparent thin film transistor).Moreover, the adsorption mechanism of CO on SrTiO3(100)surface is investigated, and the effect of CO adsorption on the geometrical structure and conductivity of SrTiO3(100)surface is discussed. The main research contents and results are as follows:
1、The effect of Nb, Sb, and La n-type doping on the structural stability, electronic structure, and optical properties of SrTiO3 was investigated by first principles calculations. The calculated results revealed that the Nb, Sb, and La n-type doped SrTiO3 systems are stable. The dopant formation energy of La and Nb in SrTiO3 is smaller than the dopant formation energy of Sb.The ionization energy of La and Nb is also smaller than that of Sb. Therefore, La and Nb is better than Sb for n-type doping of SrTiO3. The La3+ and Nb5+ ions fully act as electron donor in doped SrTiO3, the Fermi level shifts into the bottom of conduction bands(CBs) and the SrTiO3：Nb and SrTiO3:La systems exhibit n-type degenerate semiconductor feature. As for the Sb-doped SrTiO3:Sb, there is a distortion near the bottom of CBs for SrTiO3:Sb after doping. This is an indication that some of the doped electrons have been trapped by the Ti atoms around the impurity atom. The optical transmittance of SrTiO3:Nb and SrTiO3:La improves significantly after n-type doping, and the transmittance is higher than 90% in the visible range.
2、The effect of In and Sc p-type doping on the structural stability, electronic structure, and optical properties of SrTiO3 was investigated by first principles calculations. The calculated results revealed that the p-type doped SrTiO3:In and SrTiO3:Sc systems are stable and that the partial substitution of In for Ti (or Sc for Ti) merely result in local structural changes around the impurity atoms. The ionization energy of In in SrTiO3 is 0.1336eV, smaller than the ionization energy of Sc(0.2088eV). However, the dopant formation energy of In in SrTiO3 is much larger than the dopant formation energy of Sc. Moreover, a noticeable blue-shift of the absorption spectral edge is observed after doping. The optical transmittance of SrTiO3:In and SrTiO3:Sc improves significantly after p-type doping and the transmittance is higher than 85% in the wavelength region of 350nm to 625nm.
3、The electronic structure and optical properties of intrinsic Sr2TiO4 were investigated by the first principles calculations. The calculated results revealed that the interaction between the Ti atoms is localized in the ab plane due to the SrO layers distributed in the perovskite network along the c-axis. The bond strength of the Ti-O(2) bond along the c-axis is weaker than that of the Ti-O(1) bond in the ab plane. The absorption spectral edge of is strongly dependent on the polarization direction of the electromagnetic field. The optical absorption edge ofε2//(ω) along the (001) polarization direction appears at a higher energy region. This implies that the c-axis is the most suitable crystal growth direction for obtaining the Sr2TiO4 materials with a wide transparent region.
4、The effect of Nb and La n-type doping on the structural stability, electronic structure, and optical properties of Sr2TiO4 was investigated by first principles calculations. The electronic structure of La-doped Sr1.9375La0.0625TiO3.96875 was explored in detail. Emphasis is placed on the changes in structural and electrical properties by the simultaneous substitution of La for Sr and the introduction of oxygen vacancies. The calculated results revealed that the doped Sr2Nb0.125Ti0.875O4 and Sr1.9375La0.0625TiO4 systems are stable. The dopant formation energy of La substituting for Sr site is smaller than that of Nb substituting for Ti site. At the same time, the ionization energy of La in SrTiO3 is 0.1078eV, much smaller than the ionization energy of Nb(0.1345eV). Therefore, La is better than Nb for n-type doping of Sr2TiO4. The Nb5+ and La3+ ions fully act as electron donor in doped Sr2TiO4, the Fermi level shifts into the bottom of CBs and the Sr1.9375La0.0625TiO4 and Sr2Nb0.125Ti0.875O4 systems show n-type degenerate semiconductor character. After doping, a noticeable blue-shift of the absorption spectral edge is observed. The optical transmittances of Sr2Nb0.125Ti0.875O4 and Sr1.9375La0.0625TiO4 improve significantly after doping.
As for the Sr1.9375La0.0625TiO3.96875 system, the oxygen vacancies have a tendency to distribute in the ab planes of the perovskite SrTiO3 layer. An oxygen vacancy related donor level appears near the bottom of CBs for Sr1.9375La0.0625TiO3.96875.The donor level is highly localized and makes little contribution to the electrical activity of Sr1.9375La0.0625TiO3.96875.
5、The effect of In and Sc p-type doping on the structural stability, electronic structure, and optical properties of Sr2TiO4 was investigated by first principles calculations. The calculated results revealed that the doped Sr2Ino0.125Ti0.875O4 and Sr2Sc0.125Ti0.875O4 systems are p-type degenerate semiconductors. The structural stability of Sr2TiO4 is weakened after In and Sc doping. The dopant formation energy of Sc substituting for Ti site is much smaller than that of In substituting for Ti site. The ionization energy of Sc in Sr2TiO4 is 0.2348eV, slightly larger than the ionization energy of In(0.2147eV). Therefore, Sc is better than In for p-type doping of Sr2TiO4. At the same time, the optical absorption edge becomes smoother and a noticeable red-shift of the absorption spectral edge is observed after doping. The optical transmittance of the doped Sr2In0.125Ti0.875O4 and Sr2Sc0.125Ti0.875O4 reduces badly in the visible range.
6、The adsorption mechanism of CO on SrTiO3(100)surface was investigated, and the effect of CO adsorption on the geometrical structure and conductivity of SrTiO3(100)surface was discussed. The calculated results revealed that the CO molecule adsorbs weakly on the SrTiO3 (100) surface and it is a weak physisorption. The CO molecule is preferentially adsorbed on the SrTiO3 (100) surface by C-downward and the TiO2-terminated surface is more benefit for CO adsorption than the SrO-terminated surface. The electrical properties of the TiO2-terminated SrTiO3 (100) surface is not changed after CO adsorption.
After introducing the oxygen vacancy in TiO2-terminated SrTiO3 (100) surface, the interaction between the CO molecule and the SrTiO3 (100) surface is strengthened significantly. The DOS of the TiO2-terminated SrTiO3 (100) defective surface is changed significantly. The localized surface energy band appears near the Fermi level and the Fermi level is pinned in the localized surface stated. This results in that the conductivity of SrTiO3 can not be significantly improved by semiconducting doping.
目前,研究者已对SrTiO3的半导化掺杂做了大量的研究工作,并取得了一定的进展,但对其电子结构的了解还很匮乏。对层状钙钛矿型透明导电氧化物Sr2TiO4的半导化掺杂工作尚处于起步阶段,急需理论指导。同时,随着微电子器件尺寸持续减小和比表面积增加,半导体材料表面性质对器件性能的影响越来越突出。CO分子吸附在SrTiO3表面,将极大影响SrTiO3表面的电学性质。然而目前这方面的实验信息非常少,相关理论方面的报道也很少。
基于此,本论文采用基于密度泛函理论的第一性原理计算方法,首先,选择Nb、Sb、La作为施主元素,In、Sc作为受主元素,研究了半导化掺杂对SrTiO3及Sr2TiO4的电学、光学性质及稳定性的影响,为实验上制备光电性能优良的、可用于TTFT的钙钛矿型透明导电薄膜提供理论依据；其次,在构型计算的基础上,研究了CO分子与SrTiO3(100)表面的作用机制,分析讨论了CO吸附SrTiO3(100)表面行为对材料结构和电导率的影响。主要的研究内容及研究结果如下：
1、选择Nb、Sb、La作为施主元素,研究了n型半导化掺杂对SrTiO3的电学、光学性质及稳定性的影响。计算结果表明：Nb、Sb、La n型掺杂SrTiO3体系的结构稳定。LaSr缺陷和NbTi缺陷在SrTiO3材料中的形成能小于SbTi缺陷的形成能；La、Nb的电离能亦小于Sb的电离能。因而,La和Nb是较好的n型SrTiO3施主掺杂元素。La3+离子和Nb5+离子在母体化合物SrTiO3中完全电离,费米能级进入导带,体系显示n型简并半导体特征。Sb掺杂后,SrTiO3:Sb体系的导带底发生畸变,有一小部分电子被杂质原子周围的Ti原子所束缚。掺杂后,SrTiO3:Nb和SrTiO3:La体系的可见光透过率均有明显的提高,且可见光透过率均高于90%。
2、选择In、Sc作为受主元素,研究了p型半导化掺杂对SrTiO3的电学、光学性质及稳定性的影响。计算结果表明：In、Sc p型掺杂SrTiO3体系的结构稳定,掺杂仅引起杂质原子近邻区域的几何结构发生较小的变化。In在SrTiO3中的电离能为0.1336eV,小于Sc在SrTiO3中的电离能0.2088eV。但是,InTi缺陷的形成能远大于ScTi缺陷的形成能,InTi缺陷在SrTiO3中较难生成。即在相同的制备条件下,Sc比In更易于掺入到SrTi03材料的晶格中。掺杂后,SrTiO3：In和SrTiO3：Sc体系光学吸收边发生蓝移,掺杂体系的可见光透过率有了明显的提高,在350-625 nm波长范围透过率高于85%。
3、研究了本征Sr2TiO4晶体的电子结构及光学性质。计算结果表明：在Sr2TiO4晶体中,SrO层的插入,使得SrTiO3层Ti原子在c轴方向的联系被阻断,Ti原子的相互作用被局限在ab平面内,沿c轴方向的Ti-O(2)键的强度弱于ab平面内Ti-O(1)键的强度。Sr2TiO4晶体的吸收带边强烈依赖于电磁场极化方向,其(001)极化方向的吸收带边远大于(100)、(010)方向。这表明在Sr2TiO4透明导电薄膜的制备过程中,沿(001)方向生长的Sr2TiO4材料具有较好的光学透明性。
4、选择Nb、La作为施主元素,研究了n型掺杂对Sr2TiO4体系的电学、光学性质及稳定性的影响；分析讨论了本征氧空位缺陷对Sr1.9375La0.0625TiO396875几何结构及电学性质的影响。计算结果表明：Nb、Lan型掺杂Sr2TiO4体系的结构稳定。Sr2TiO4材料中LaSr缺陷的形成能小于NbTi缺陷的形成能；La在Sr2TiO4中的电离能为0.1078eV,小于Nb在Sr2TiO4中的电离能0.1345eV。因而,La是较好的n型Sr2TiO4施主掺杂元素。Nb、La掺杂在母体化合物Sr2TiO4中引入了大量由掺杂原子贡献的自由载流子—电子,费米能级进入导带,体系显示n型简并半导体特征。掺杂后,Sr2Nb0.125Ti0.875O4和Sr1.9375LaO.0625TiO4的光学吸收边发生蓝移,掺杂体系的光学透过率有了明显的提高。
对Sr1.9375La0.0625TiO3.96875体系,Vo易于出现在ab平面的O(1)位置。引入Vo后,Sr1.9375La0.0625TiO3.96875体系导带底产生了一条杂质能级,该杂质能级局域性很强,电活性很差,因而对Sr1.9375La0.0625TiO3.96875体系电导率的贡献很小。
5、选择In、Sc作为受主元素,研究了p型掺杂对Sr2TiO4体系的电学、光学性质及稳定性的影响。计算结果表明：In、Sc掺杂后,Sr2In0.125Ti0.875O4和Sr2Sc0.125Ti0.875O4体系显示p型简并半导体特征,掺杂体系的稳定性降低。Sr2TiO4材料中ScTi缺陷的形成能远小于InTi缺陷的形成能,Sc的电离能略大于In的电离能。因而,Sc是较好的p型Sr2TiO4受主掺杂元素。此外,Sr2In0.125Ti0.875O4和Sr2Sc0.125Ti0.875O4体系的吸收边变得平缓,光学吸收边发生红移,掺杂Sr2TiO4体系的可见光透过率显著降低。
6、选择CO分子作为吸附质,研究了CO分子与SrTiO3(100)表面的作用机制,分析讨论了CO对SrTiO3(100)表面电学性质的影响。计算结果表明：CO以物理吸附的方式吸附到SrTiO3(100)表面。吸附时,CO易于以C端向下的方式垂直吸附在SrTiO3(100)表面,且SrTiO3(100)-TiO2终端表面的化学活性大于SrTiO3(100)-SrO终端表面。吸附前后SrTiO3(100)-TiO2终端表面的电学性质不变。
在SrTiO3(100)-TiO2终端表面引入氧空位后,CO与SrTiO3(100)-TiO2终端表面的相互作用显著增强。SrTiO3(100)-TiO2缺陷表面的电子态密度分布发生显著变化,费米能级Ef附近产生了局域的表面态,费米能级Ef被钉扎在表面态中,从而增加了SrTiO3材料半导化掺杂的难度,使掺杂难以对SrTiO3材料的电导率产生明显的改善。
Strontium titanate(SrTiO3), a typical perovskite material, is a wide-gap oxide with a band gap of about 3.2eV at room temperature. It is transparent in the visible light region. Properly doped with n-type or p-type impurities, SrTiO3 becomes a good semiconductor or conductor. These characteristics become great advantages when SrTiO3 is used in the field of transparent electronics, such as transparent thin film transistor, solar cell, organic light emitting devices, and so on. In particular, the electronic performance of the all-SrTiO3 transparent thin film transistor, in which n-type doped SrTiO3 acts as a conducting channel and stoichiometric SrTiO3 as a dielectric barrier, is superior to that of the conventional amorphous silicon thin film transistor. While the electronic structure of the layered perovskite oxide Sr2TiO4 is similar to that of SrTiO3. It is a candidate for transparent conductive materials. Up to now, although large numbers of research work in n-type and p-type doped SrTiO3 has been carried out and some progress has been made, the electronic structure of n-type and p-type doped SrTiO3 is rarely reported. Research work in n-type and p-type doped Sr2TiO4 is at the initial stage and much theoretical guidance is needed. Meanwhile, with the size scale downward of devices and the increase of specific surface area of devices, the surface properties of semiconductor materials become more and more dominative in the performance of electronic devices. CO molecule that adsorbs on the surface will greatly affect the electrical properties of SrTiO3 surface. However, until now experiments in this respect is lack, the relevant theoretical work is also lack.
In this thesis, the first-principles calculation based on the density functional theory has been performed to investigate the effect of acceptor and donor doping on the electrical properties, optical properties and structural stability of SrTiO3 and Sr2TiO4. The selected donor element is Nb, Sb and La, and the acceptor element is In and Sc. The theoretical study of n-type and p-type doped SrTiO3 and Sr2TiO4 will be important for the preparation of the perovskite-type transparent conductive films and manufacture of transparent electronic devices (e.g. the all-perovskite transparent thin film transistor).Moreover, the adsorption mechanism of CO on SrTiO3(100)surface is investigated, and the effect of CO adsorption on the geometrical structure and conductivity of SrTiO3(100)surface is discussed. The main research contents and results are as follows:
1、The effect of Nb, Sb, and La n-type doping on the structural stability, electronic structure, and optical properties of SrTiO3 was investigated by first principles calculations. The calculated results revealed that the Nb, Sb, and La n-type doped SrTiO3 systems are stable. The dopant formation energy of La and Nb in SrTiO3 is smaller than the dopant formation energy of Sb.The ionization energy of La and Nb is also smaller than that of Sb. Therefore, La and Nb is better than Sb for n-type doping of SrTiO3. The La3+ and Nb5+ ions fully act as electron donor in doped SrTiO3, the Fermi level shifts into the bottom of conduction bands(CBs) and the SrTiO3：Nb and SrTiO3:La systems exhibit n-type degenerate semiconductor feature. As for the Sb-doped SrTiO3:Sb, there is a distortion near the bottom of CBs for SrTiO3:Sb after doping. This is an indication that some of the doped electrons have been trapped by the Ti atoms around the impurity atom. The optical transmittance of SrTiO3:Nb and SrTiO3:La improves significantly after n-type doping, and the transmittance is higher than 90% in the visible range.
2、The effect of In and Sc p-type doping on the structural stability, electronic structure, and optical properties of SrTiO3 was investigated by first principles calculations. The calculated results revealed that the p-type doped SrTiO3:In and SrTiO3:Sc systems are stable and that the partial substitution of In for Ti (or Sc for Ti) merely result in local structural changes around the impurity atoms. The ionization energy of In in SrTiO3 is 0.1336eV, smaller than the ionization energy of Sc(0.2088eV). However, the dopant formation energy of In in SrTiO3 is much larger than the dopant formation energy of Sc. Moreover, a noticeable blue-shift of the absorption spectral edge is observed after doping. The optical transmittance of SrTiO3:In and SrTiO3:Sc improves significantly after p-type doping and the transmittance is higher than 85% in the wavelength region of 350nm to 625nm.
3、The electronic structure and optical properties of intrinsic Sr2TiO4 were investigated by the first principles calculations. The calculated results revealed that the interaction between the Ti atoms is localized in the ab plane due to the SrO layers distributed in the perovskite network along the c-axis. The bond strength of the Ti-O(2) bond along the c-axis is weaker than that of the Ti-O(1) bond in the ab plane. The absorption spectral edge of is strongly dependent on the polarization direction of the electromagnetic field. The optical absorption edge ofε2//(ω) along the (001) polarization direction appears at a higher energy region. This implies that the c-axis is the most suitable crystal growth direction for obtaining the Sr2TiO4 materials with a wide transparent region.
4、The effect of Nb and La n-type doping on the structural stability, electronic structure, and optical properties of Sr2TiO4 was investigated by first principles calculations. The electronic structure of La-doped Sr1.9375La0.0625TiO3.96875 was explored in detail. Emphasis is placed on the changes in structural and electrical properties by the simultaneous substitution of La for Sr and the introduction of oxygen vacancies. The calculated results revealed that the doped Sr2Nb0.125Ti0.875O4 and Sr1.9375La0.0625TiO4 systems are stable. The dopant formation energy of La substituting for Sr site is smaller than that of Nb substituting for Ti site. At the same time, the ionization energy of La in SrTiO3 is 0.1078eV, much smaller than the ionization energy of Nb(0.1345eV). Therefore, La is better than Nb for n-type doping of Sr2TiO4. The Nb5+ and La3+ ions fully act as electron donor in doped Sr2TiO4, the Fermi level shifts into the bottom of CBs and the Sr1.9375La0.0625TiO4 and Sr2Nb0.125Ti0.875O4 systems show n-type degenerate semiconductor character. After doping, a noticeable blue-shift of the absorption spectral edge is observed. The optical transmittances of Sr2Nb0.125Ti0.875O4 and Sr1.9375La0.0625TiO4 improve significantly after doping.
As for the Sr1.9375La0.0625TiO3.96875 system, the oxygen vacancies have a tendency to distribute in the ab planes of the perovskite SrTiO3 layer. An oxygen vacancy related donor level appears near the bottom of CBs for Sr1.9375La0.0625TiO3.96875.The donor level is highly localized and makes little contribution to the electrical activity of Sr1.9375La0.0625TiO3.96875.
5、The effect of In and Sc p-type doping on the structural stability, electronic structure, and optical properties of Sr2TiO4 was investigated by first principles calculations. The calculated results revealed that the doped Sr2Ino0.125Ti0.875O4 and Sr2Sc0.125Ti0.875O4 systems are p-type degenerate semiconductors. The structural stability of Sr2TiO4 is weakened after In and Sc doping. The dopant formation energy of Sc substituting for Ti site is much smaller than that of In substituting for Ti site. The ionization energy of Sc in Sr2TiO4 is 0.2348eV, slightly larger than the ionization energy of In(0.2147eV). Therefore, Sc is better than In for p-type doping of Sr2TiO4. At the same time, the optical absorption edge becomes smoother and a noticeable red-shift of the absorption spectral edge is observed after doping. The optical transmittance of the doped Sr2In0.125Ti0.875O4 and Sr2Sc0.125Ti0.875O4 reduces badly in the visible range.
6、The adsorption mechanism of CO on SrTiO3(100)surface was investigated, and the effect of CO adsorption on the geometrical structure and conductivity of SrTiO3(100)surface was discussed. The calculated results revealed that the CO molecule adsorbs weakly on the SrTiO3 (100) surface and it is a weak physisorption. The CO molecule is preferentially adsorbed on the SrTiO3 (100) surface by C-downward and the TiO2-terminated surface is more benefit for CO adsorption than the SrO-terminated surface. The electrical properties of the TiO2-terminated SrTiO3 (100) surface is not changed after CO adsorption.
After introducing the oxygen vacancy in TiO2-terminated SrTiO3 (100) surface, the interaction between the CO molecule and the SrTiO3 (100) surface is strengthened significantly. The DOS of the TiO2-terminated SrTiO3 (100) defective surface is changed significantly. The localized surface energy band appears near the Fermi level and the Fermi level is pinned in the localized surface stated. This results in that the conductivity of SrTiO3 can not be significantly improved by semiconducting doping.
引文
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