Crystalline ln-Ga-Zn-0 Density of States and Energy Band Structure Calculation Using Density Function Theory

Charlene Chen; Kai-Chen Cheng; Evgeniy Chagarov; Jerzy Kanicki

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Crystalline ln-Ga-Zn-0 Density of States and Energy Band Structure Calculation Using Density Function Theory

机译：ln-Ga-Zn-0晶体的态密度和能带结构的密度函数理论计算

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The density of states (DOS) and energy band structure of crystalline ln-Ga-Zn-0 (c-IGZO) and the impact of point defects on its electronic structure are investigated by first-principles calculations based on the density function theory. The calculated DOS showed that the p-orbitals of the oxygen atoms mostly contribute to the valance band maximum (VBM) of c-IGZO. The conduction band minimum (CBM) is dominated by s-orbitals of the Zn/Ga mixture atoms, while the In atoms have the largest spatial spread of wave function. Oxygen vacancies create fully occupied defect states within the band gap and serve as deep donors. Both hydrogen substitutions and interstitials act like shallow donors, and raise the Fermi level above the CBM. Oxygen split interstitials created fully occupied defect states above VBM, while oxygen octahedral interstitials create both occupied and unoccupied states, and may serve as acceptors.

机译：通过基于密度函数理论的第一性原理计算，研究了晶体ln-Ga-Zn-0（c-IGZO）的态密度（DOS）和能带结构以及点缺陷对其电子结构的影响。计算得出的DOS显示氧原子的p轨道主要有助于c-IGZO的价带最大值（VBM）。最小的导带（CBM）由Zn / Ga混合原子的s轨道支配，而In原子具有最大的波函数空间扩展。氧空位在带隙内产生完全占据的缺陷状态，并作为深供体。氢的替代和间隙的作用都像浅的供体，并且使费米能级高于CBM。氧分裂间隙产生高于VBM的完全占据的缺陷状态，而氧八面体间隙产生占据和未占据的状态，并且可以充当受体。

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《Japanese journal of applied physics》 |2011年第9issue1期|p.091102.1-091102.10|共10页
作者
Charlene Chen; Kai-Chen Cheng; Evgeniy Chagarov; Jerzy Kanicki;
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Solid State Electronics Laboratory, Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, Ml 48109, U.S.A.;

Solid State Electronics Laboratory, Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, Ml 48109, U.S.A.;

Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA 92093, U.S.A.;

Solid State Electronics Laboratory, Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor, Ml 48109, U.S.A.,Institute for Telecommunication and Information Technology, University of California, San Diego, La Jolla, CA 92093, U.S.A;

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Crystalline ln-Ga-Zn-0 Density of States and Energy Band Structure Calculation Using Density Function Theory

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