Inverse design approach to hole doping in ternary oxides: Enhancing<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>p</mml:mi></mml:math>-type conductivity in cobalt oxide spinels

Perkins, John D.; Paudel, Tula R.; Zakutayev, Andriy; Ndione, Paul F.; Parilla, Philip A.; Young, David L.; Lany, Stephan; Ginley, David S.; Zunger, Alex; Perry, Nicola H.; Tang, Yaqiong; Grayson, M.; Mason, Thomas O.; Bettinger, J. S.; Shi, Ying; Toney, Michael F.

doi:10.1103/physrevb.84.205207

Cited by 87 publications

(80 citation statements)

References 32 publications

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“…One explanation for the doping effects of Ni ions on Co 3 O 4 was provided by Perkins et al 45 They argued that Ni 2+ ions replacing Co 3+ ions on the O h site would represent electron acceptors, and therefore hole sources. The inverse spinel (Co 2/3 Ni 1/3 ) 3 O 4 was described as an end point of Ni alloying.…”

Section: Resultsmentioning

confidence: 99%

Atomic layer deposition of nickel–cobalt spinel thin films

2017

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We report the atomic layer deposition (ALD) of high-quality crystalline thin films of the spinel-oxide system (Co 1−x Ni x ) 3 O 4 . These spinel oxides are ferrimagnetic p-type semiconductors promising for several applications ranging from photovoltaics and spintronics to thermoelectrics. The spinel phase is obtained for Ni contents exceeding thex = 0.33 limit for bulk samples. It is observed that the electrical resistivity decreases continuously with x while the magnetic moment increases up to x = 0.5. This is in contrast to bulk samples where a decrease of resistivity is not observed for x > 0.33 due to the formation of a rock-salt phase. From UV-VIS-NIR absorption measurements, a change from distinct absorption edges for the parent oxide Co 3 O 4 to a continuous absorption band ranging deep into the near infrared for 0 < x ≤ 0.5 was observed. The conformal deposition of dense films on high-aspect-ratio patterns is demonstrated.

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Section: Resultsmentioning

confidence: 99%

Atomic layer deposition of nickel–cobalt spinel thin films

2017

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“…Compensation by deep donors can reduce both the hole concentration and the mobility, through the increase of ionized impurity scattering. This trade-off has been explored computationally for some specific oxide studies, [85,86] but a more general approach targeting non-oxides would be valuable. Phosphides and nitrides in general have lower hole effective masses, but are less transparent than oxides (phosphide band gaps are on the order of 2 eV).…”

Section: Progress Reportmentioning

confidence: 99%

Transparent Electrodes for Efficient Optoelectronics

Morales‐Masis

Wolf

Woods‐Robinson

et al. 2017

Adv Elect Materials

352

288

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With the development of new generations of optoelectronic devices that combine high performance and novel functionalities (e.g., flexibility/bendability, adaptability, semi or full transparency), several classes of transparent electrodes have been developed in recent years. These range from optimized transparent conductive oxides (TCOs), which are historically the most commonly used transparent electrodes, to new electrodes made from nano‐ and 2D materials (e.g., metal nanowire networks and graphene), and to hybrid electrodes that integrate TCOs or dielectrics with nanowires, metal grids, or ultrathin metal films. Here, the most relevant transparent electrodes developed to date are introduced, their fundamental properties are described, and their materials are classified according to specific application requirements in high efficiency solar cells and flexible organic light‐emitting diodes (OLEDs). This information serves as a guideline for selecting and developing appropriate transparent electrodes according to intended application requirements and functionality.

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“…The V Cu is not compensated by any other defects over the entire range of the band gap, indicating that under growth condition B, the material will be p-type in nature, with no "hole-killing" defects present. It should be noted that although "self-doping" by cation-on-cation antisites can dominate conductivity in other multi-ternary systems, 29,[84][85][86][87] in LaCuOSe both the Cu La and La Cu antisites are quite high in energy and the concentration of antisite defects in LaCuOSe is expected to be negligible under equilibrium conditions. Interestingly, the V Se is found to be an ultra deep donor, and also a negative-U type defect, possessing a +2/0 transition level at 210 meV above the VBM (or $2.5 eV below the CBM).…”

Section: Thermodynamic Stability Of Lacuosementioning

confidence: 99%

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

et al. 2014

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The failure to develop a degenerate, wide band gap, p-type oxide material has been a stumbling block for the optoelectronics industry for decades. Mg-doped LaCuOSe has recently emerged as a very promising p-type anode layer for optoelectronic devices, displaying high conductivities and low hole injection barriers. Despite these promising results, many questions regarding the defect chemistry of this system remain unanswered, namely (i) why does this degenerate semiconductor not display a Moss-Burnstein shift?, (ii) what is the origin of conductivity in doped and un-doped samples?, and (iii) why is Mg reported to be the best dopant, despite the large cation size mismatch between Mg and La? In this article we use screened hybrid density functional theory to study both intrinsic and extrinsic defects in LaCuOSe, and identify for the first time the source of charge carriers in this system. We successfully explain why LaCuOSe does not exhibit a Moss-Burstein shift, and we identify the source of the subgap optical absorption reported in experiments. Lastly we demonstrate that Mg doping is not the most efficient mechanism for p-type doping LaCuOSe, and propose an experimental reinvestigation of this system.

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Inverse design approach to hole doping in ternary oxides: Enhancingp-type conductivity in cobalt oxide spinels

Cited by 87 publications

References 32 publications

Atomic layer deposition of nickel–cobalt spinel thin films

Atomic layer deposition of nickel–cobalt spinel thin films

Transparent Electrodes for Efficient Optoelectronics

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe

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