本文關(guān)鍵詞： 第一性原理計算 磷烯摻雜 二元VA-VA族半導(dǎo)體化合物 異質(zhì)結(jié)構(gòu)　出處：《鄭州大學(xué)》2017年博士論文　論文類型：學(xué)位論文

【摘要】：自石墨烯(Graphene)被發(fā)現(xiàn)以來,原子厚度的二維材料以其獨特的性質(zhì)得到廣泛的關(guān)注。如今已發(fā)現(xiàn)的二維層狀納米材料除了石墨烯還有硅烯、鍺烯、h-BN、MoS2和WS2、PbI和MoCl、MnO2和WoO3、Mg6Al2(OH)16等。同時一些其他二維層狀材料也被相繼報道,例如過渡金屬碳/氮化合物(MXenes)、硼烯(Borophene)以及磷烯(Phosphorene)等。其中,二維磷烯的出現(xiàn)極大地啟發(fā)了第VA族二維材料體系的研究探索。本論文著眼于VA族元素形成的二維材料體系,采用基于密度泛函理論的第一性原理研究方法,對VA族元素形成的磷烯以及原子厚度的二元VA-VA族半導(dǎo)體化合物的結(jié)構(gòu)和性能進(jìn)行系統(tǒng)研究。本論文的研究內(nèi)容和結(jié)論如下:1.利用第一性原理密度泛函理論計算,研究了IIIA、IVA、VA、VIA族非金屬原子(如B,C,N,O等)替代摻雜的二維磷烯的幾何結(jié)構(gòu)、電子結(jié)構(gòu)和熱力學(xué)穩(wěn)定性。研究發(fā)現(xiàn)摻雜體系存在反常的摻雜效應(yīng),即摻雜體系的電子屬性可以被摻雜原子的價電子數(shù)強烈地調(diào)制:奇數(shù)價電子的摻雜原子(如B,N等IIIA、VA族元素的原子),使得摻雜體系保持半導(dǎo)體屬性;偶數(shù)價電子的摻雜原子(如C,O等IVA、VIA族元素的原子),使得摻雜體系具有金屬屬性。隨著摻雜原子最外層電子數(shù)的奇偶變化,摻雜體系的帶隙呈現(xiàn)半導(dǎo)體-金屬-半導(dǎo)體-金屬的振蕩,這種反常的奇-偶振蕩效應(yīng)歸因于摻雜原子的最外層電子對磷烯中特殊的孤對電子的調(diào)制。研究結(jié)果為調(diào)制磷烯基電子器件及光電子器件的輸運性能提供了有效的途徑。2.研究了過渡金屬(如Sc,Ti,V,Cr,Mn,Fe,Co,Ni等)摻雜的二維黑磷磷烯以及藍(lán)磷磷烯的稀磁半導(dǎo)體以及半金屬屬性。研究發(fā)現(xiàn),對于黑磷磷烯摻雜來說,Ti,V,Cr,Mn,Fe以及Ni摻雜體系呈現(xiàn)稀磁半導(dǎo)體屬性,而Sc和Co摻雜體系呈現(xiàn)非金屬性;而對于藍(lán)磷磷烯摻雜體系來說,V,Cr,Mn及Fe摻雜體系呈現(xiàn)稀磁半導(dǎo)體屬性,Ni摻雜體系呈現(xiàn)半金屬屬性,而Sc和Co摻雜體系呈現(xiàn)非金屬屬性。這些新奇的稀磁半導(dǎo)體和半金屬屬性源于過渡金屬3d電子與磷烯的孤對電子的相互作用。3.尋找新奇的二維半導(dǎo)體材料對于發(fā)展下一代低維電子器件具有重要意義。利用第一性原理計算,預(yù)測了一系列二維VA-VA族原子厚度的半導(dǎo)體化合物,如α-(β-)PN,AsN,SbN,AsP,SbP,SbAs等。通過聲子譜和室溫分子動力學(xué)的計算,驗證了這些半導(dǎo)體化合物具有室溫穩(wěn)定性;而具有層狀塊體結(jié)構(gòu)的AsP和SbAs,其單層的穩(wěn)定性最好。能帶結(jié)構(gòu)的計算表明,α結(jié)構(gòu)的半導(dǎo)體化合物具有直接帶隙,而β結(jié)構(gòu)的具有間接帶隙;且大多數(shù)VA-VA族單層半導(dǎo)體化合物的帶隙在可見光范圍(1.59~3.26eV),表明其是太陽能電池的候選材料。由于AsP特殊的皺褶結(jié)構(gòu),其電子結(jié)構(gòu)對拉伸/壓縮應(yīng)變非常敏感,帶隙隨著拉伸/壓縮減小。SbN/Phosphorene異質(zhì)結(jié)的能帶結(jié)構(gòu)幾乎是單層SbN和黑磷磷烯的疊加,導(dǎo)致其帶隙0.91eV和黑磷磷烯非常接近,可用于光電探測器等電子器件。研究成果不僅拓展了VA-VA族層狀半導(dǎo)體化合物的視野,而且為VA-VA族二維材料在光電子和納米電子半導(dǎo)體器件上的應(yīng)用提供了史無前例的途徑。4.目前,二維材料的垂直組裝被視為設(shè)計電子器件和光電器件的令人激動的方法。利用第一性原理研究了GeSe/Phosphorene范德瓦爾斯異質(zhì)結(jié)的結(jié)構(gòu)和電子屬性。研究結(jié)果表明,這種異質(zhì)結(jié)為II-型異質(zhì)結(jié),且應(yīng)變可以導(dǎo)致異質(zhì)結(jié)由間接帶隙到直接帶隙、由金屬到半導(dǎo)體轉(zhuǎn)變。另外,產(chǎn)生了自發(fā)的電子—空穴分離,預(yù)示著此異質(zhì)結(jié)在光電子器件應(yīng)用方面可以作為候選材料。研究成果為GeSe/Phosphorene范德瓦爾斯異質(zhì)結(jié)在未來的彈性電子、光電子和半導(dǎo)體器件上的應(yīng)用提供有效途徑。
[Abstract]:Since graphene (Graphene) has been found, the thickness of the atomic two-dimensional material has received wide attention for its unique properties. Two dimensional layered materials have now discovered that in addition to graphene and silylenes, germylene, h-BN, MoS2 and WS2, PbI and MoCl, MnO2 and WoO3, Mg6Al2 (OH) 16. At the same time, some other two-dimensional layered materials have been reported, such as transition metal carbon / nitrogen (MXenes), boron (Borophene) and allyl phosphinidene (Phosphorene). Among them, two phosphinidene has greatly inspired the research group VA of the two-dimensional material system exploration. This paper focus on the two-dimensional material system in VA the elements of group formation, using the first principle method based on density functional theory, a systematic study on the structure and properties of phosphinidene VA elements and the formation of atomic thickness two yuan VA-VA semiconductor compounds. The research contents and conclusions are as follows: 1. using the first principle density functional theory study of IIIA, IVA, VA, VIA and non metal atoms (such as B, C, N, O) the geometrical structure of two-dimensional phosphinidene substitution doped, electronic structure and thermodynamic stability. The study found that doping system exists abnormal doping effect, namely the electronic properties of doped the system can be the number of valence electron doped atoms strongly modulated doping atoms: odd valence electrons (such as B, N, IIIA, VA elements, the atoms) doped semiconductor doping properties remain; even the valence electrons (such as C, O, IVA, VIA elements, the atom) the doped system with metal properties. With the changes of the doping parity number of electrons in the outermost shell, the band gap of a semiconductor doped metal semiconductor metal oscillation, this anomalous odd even oscillations due to doping atoms on the outermost electron phosphinidene special lone pair Electronic modulation. The results for the modulation of phosphorus alkenyl electronic devices and optoelectronic devices and transport properties of.2. provides the effective way of transition metal (such as Sc, Ti, V, Cr, Mn, Fe, Co, Ni) two-dimensional black phosphorus doped graphene and graphene blue diluted magnetic semiconductor with phosphorus and half metallic properties. The study found that the black phosphorus doped graphene, Ti, V, Cr, Mn, Fe and Ni doped system showed diluted magnetic semiconductor properties, while Sc and Co showed non metal doped system; while for the blue phosphorus doped graphene system, V, Cr, Mn and Fe were doped system the diluted magnetic semiconductor properties of Ni doped system presents half metallic properties, while Sc and Co doped system showed non metallic properties. These novel diluted magnetic semiconductors and half metallic properties derived from transition metal 3D electrons and phosphinidene lone electron pair interaction.3. for two-dimensional semiconductor materials for the development of new generation low Has the important dimension of electronic devices. Using the first principle calculation, a series of 2D VA-VA atoms thickness of semiconductor compounds was predicted, such as alpha (beta) PN, AsN, SbN, AsP, SbP, SbAs and so on. The phonon spectra and room temperature molecular dynamics calculation, verified these semiconductor compounds with room temperature stability; with block like structure of AsP and SbAs, the stability of the single best. The band structure calculation shows that the structure of alpha compound semiconductor with a direct band gap, while beta structure has an indirect band gap; and most of the VA-VA family of single semi conductor band gap of the compound in the visible range (1.59~3.26eV). That is a candidate material for solar cell. Because of the special AsP folded structure, the electronic structure is very sensitive to the tensile / compressive strain, the band gap decreases with the tensile / compressive.SbN/Phosphorene heterojunction band structure is almost SbN and single Black phosphorus was superimposed, resulting in the band gap of 0.91eV and black phosphorus graphene is very close, can be used for photoelectric detector and other electronic devices. The results not only expand the VA-VA layered semiconductor compounds and vision for the application of VA-VA family of two-dimensional materials in optoelectronics and nano electronic semiconductor devices on the.4. provides a way There was no parallel in history. at present. Assembly method of vertical two-dimensional material is regarded as the design of electronic devices and optoelectronic devices exciting. Structure and electronic properties of GeSe/Phosphorene heterojunction Van Der Waals using the first principle. The results show that the heterojunction type II- heterojunction, and strain can lead to the heterojunction by indirect bandgap to direct band gap and from metal to semiconductor transition. In addition, the electron hole separation spontaneously, this indicates that the heterojunction optoelectronic devices can be applied in time Material selection. The research results provide an effective way for the application of GeSe/Phosphorene Van Der Waals heterojunction in the future of elastic electrons, optoelectronic and semiconductor devices.

【學(xué)位授予單位】：鄭州大學(xué)
【學(xué)位級別】：博士
【學(xué)位授予年份】：2017
【分類號】：O469

【相似文獻(xiàn)】

相關(guān)期刊論文 前10條

1 張立綱;超晶格異質(zhì)結(jié)構(gòu)中的輸運性質(zhì)[J];物理學(xué)進(jìn)展;1988年03期

2 范希武;與Ⅱ—Ⅵ族有關(guān)的異質(zhì)結(jié)的場致發(fā)光[J];國外信息顯示;1973年Z1期

3 王慶學(xué);異質(zhì)結(jié)構(gòu)的應(yīng)變和應(yīng)力分布模型研究[J];物理學(xué)報;2005年08期

4 單淑萍;蔡麗清;;異質(zhì)結(jié)領(lǐng)域發(fā)展近況[J];科教文匯(上旬刊);2009年12期

5 張振飛;劉海瑞;張華;劉旭光;賈虎生;許并社;;ZnO/Ag球形異質(zhì)結(jié)復(fù)合材料的制備及其吸光性能研究[J];人工晶體學(xué)報;2013年12期

6 王華,于軍,董小敏,王耘波,周文利,趙建洪,周東祥;Au/PZT/BIT/p-Si異質(zhì)結(jié)的制備與性能研究[J];物理學(xué)報;2001年05期

7 錢學(xué)e，

本文編號：1529152