Identification and design principles of low hole effective mass p-type transparent conducting oxides

Hautier, Geoffroy; Miglio, Anna; Ceder, Gerbrand; Rignanese, Gian‐Marco; Gonze, Xavier

doi:10.1038/ncomms3292

Cited by 580 publications

(588 citation statements)

References 60 publications

(73 reference statements)

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“…[76,77] Non-oxide wide-gap (direct and indirect) semiconductors with P, S, or N anions are attractive candidates for p-type materials discovery as their valence bands are more delocalized, leading to a lower hole effective mass. [59,78] This approach has been demonstrated experimentally with Cu-based p-type transparent chalcogenides (S, Se, Te) and oxychalcogenides, most notably CuAlS 2 , BaCu 2 S 2 , BaCu 2 (S, Se)F, and Cu-Zn-S, resolving one of the issues with the localized O 2p orbital and, upon optimization, reaching conductivities greater than 10 S cm −1 . [79][80][81][82] The Cu-Zn-S system (also notated Cu y S:Cu x Zn 1-x S) includes films grown at temperatures lower than 100°C by pulsed laser deposition (PLD) and chemical bath deposition (CBD), achieving p-type conductivities approaching those of the n-type TCOs ( Figure 1).…”

Section: P-type Transparent Conductorsmentioning

confidence: 99%

“…Equation (1). [59] In addition, the valence band maximum (VBM) of most oxides is energetically situated deeply below the vacuum level, resulting in a high ionization potential. This impedes p-type doping, mainly due to compensation (i.e., "hole killing") by intrinsic defect generation of the intentionally introduced p-dopants.…”

Section: P-type Transparent Conductorsmentioning

confidence: 99%

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Transparent Electrodes for Efficient Optoelectronics

Morales‐Masis

Wolf

Woods‐Robinson

et al. 2017

Adv Elect Materials

363

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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Section: P-type Transparent Conductorsmentioning

confidence: 99%

Section: P-type Transparent Conductorsmentioning

confidence: 99%

Transparent Electrodes for Efficient Optoelectronics

Morales‐Masis

Wolf

Woods‐Robinson

et al. 2017

Adv Elect Materials

363

288

View full text Add to dashboard Cite

show abstract

“…SrCu 2 O 2 , with m * =2.1 m 0 and ZnRh 2 O 4 , with m * =3.4 m 0 . [4,5]. SnO, which has a band gap somewhat to small to be a good TCO in the visible, has a hole density of states effective mass m * =0.9 m 0 .…”

Section: Introductionmentioning

confidence: 99%

“…Ternary phases have also been studied, with promissing results both for transparent conducting and electronic application. [8,9] Theoretical work has mainly emphasized finding suitable combinations of band gap and hole effective mass [4].…”

Section: Introductionmentioning

confidence: 99%

Sn(II)-Containing Phosphates as Optoelectronic Materials

Zhang

et al. 2016

Chem. Mater.

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We theoretically investigate Sn(II) phosphates as optoelectronic materials using first principles calculations. We focus on known prototype materials SnnP2O5+n (n=2, 3, 4, 5) and a previously unreported compound, SnP2O6 (n=1), which we find using global optimization structure prediction. The electronic structure calculations indicate that these compounds all have large band gaps above 3.2 eV, meaning their transparency to visible light. Several of these compounds show relatively low hole effective masses (∼2-3 m0), comparable the electron masses. This suggests potential bipolar conductivity depending on doping. The dispersive valence band-edges underlying the low hole masses, originate from the anti-bonding hybridization between the Sn 5s orbitals and the phosphate groups. Analysis of structure-property relationships for the metastable structures generated during structure search shows considerable variation in combinations of band gap and carrier effective masses, implying chemical tunability of these properties. The unusual combinations of relatively high band gap, low carrier masses and high chemical stability suggests possible optoelectronic applications of these Sn(II) phosphates, including p-type transparent conductors. Related to this, calculations for doped material indicate low visible light absorption, combined with high plasma frequencies.

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“…Approximate density functional theory (DFT) remains the method of choice for computational discovery [4][5][6][7][8][9][10][11] , owing to its favorable balance of accuracy and efficiency. 12 Nevertheless, delocalization errors [13][14] and other biases in semi-local exchange approximations [15][16] (e.g., the generalized gradient approximation or GGA) produce systematic biases toward low-spin states [17][18] that prevent prediction of either qualitative (i.e., ground state identity) or quantitative (i.e., energetic splitting between states) spin-state properties.…”

Section: Introductionmentioning

confidence: 99%

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering

2017

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Prediction of spin-state ordering in transition metal complexes is essential for understanding catalytic activity and designing functional materials. Semi-local approximations in density functional theory, such as the generalized-gradient approximation (GGA), suffer from several errors notably including delocalization error that give rise to systematic bias for more covalently bound low-spin electronic states. Incorporation of exact exchange is known to counteract this bias, instead favoring high-spin states, in a manner that has recently been identified to be ligand-field dependent. In this work, we introduce a tuning strategy to identify the effect of incorporating the Laplacian of the density (i.e., a meta-GGA) in exchange on spinstate ordering. We employ a diverse test set of M(II) and M(III) first-row transition metal ions from Ti to Cu as well as octahedral complexes of these ions with ligands of increasing field strength (i.e., H 2 O, NH 3 , and CO). We show that the sensitivity of spin-state ordering to meta-GGA exchange is highly ligand-field dependent, stabilizing high-spin states in strong-field (i.e., CO) cases and stabilizing low-spin states in weak-field (i.e., H 2 O, NH 3 , and isolated ions) cases. This diverging behavior leads to generally improved treatment of isolated ions and strong field complexes over a standard GGA but worsened treatment for the hexa-aqua or hexa-ammine complexes. These observations highlight the sensitivity of functional performance to subtle changes in chemical bonding.2

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Identification and design principles of low hole effective mass p-type transparent conducting oxides

Cited by 580 publications

References 60 publications

Transparent Electrodes for Efficient Optoelectronics

Transparent Electrodes for Efficient Optoelectronics

Sn(II)-Containing Phosphates as Optoelectronic Materials

Ligand-Field-Dependent Behavior of Meta-GGA Exchange in Transition-Metal Complex Spin-State Ordering

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