Density functional theory study on the impact of heavy doping on Si intrinsic point defect properties and implications for single crystal growth from a melt

Sueoka, Koji; Kamiyama, Eiji; Vanhellemont, Jan

doi:10.1063/1.4825222

Cited by 59 publications

(63 citation statements)

References 46 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…On the other hand, K. Sueoka et al have derived the bond lengths of Si-P and Si-As to be 2.306 and 2.473 Å, respectively, based on the DFT calculations. 12 Such result supports that the Si-P bond has a larger bonding energy than the Si-As one.…”

Section: A Bonding Energies Of Si-as and Si-p Bonds In Siliconsupporting

confidence: 75%

“…Note that the lattice strain introduced by As-doping is negligible (0.001 × C D ) while that resulted from P-doping is relatively remarkable (-0.091 × C D ), where C D refers to the dopant concentrations. 12 Moreover, the Si-P bond length (2.306 Å) is smaller than the Si-As one (2.473 Å). 12 Such difference in the doping effects of P and As will probably lead to somewhat different mechanical properties of heavily P-and As-doped CZ-Si wafers, which is an intriguing subject to be addressed.…”

Section: Introductionmentioning

confidence: 99%

“…12 Moreover, the Si-P bond length (2.306 Å) is smaller than the Si-As one (2.473 Å). 12 Such difference in the doping effects of P and As will probably lead to somewhat different mechanical properties of heavily P-and As-doped CZ-Si wafers, which is an intriguing subject to be addressed.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Comparison on mechanical properties of heavily phosphorus- and arsenic-doped Czochralski silicon wafers

Yuan

Sun

et al. 2018

AIP Advances

View full text Add to dashboard Cite

Heavily phosphorus (P)- and arsenic (As)-doped Czochralski silicon (CZ-Si) wafers generally act as the substrates for the epitaxial silicon wafers used to fabricate power and communication devices. The mechanical properties of such two kinds of n-type heavily doped CZ silicon wafers are vital to ensure the quality of epitaxial silicon wafers and the manufacturing yields of devices. In this work, the mechanical properties including the hardness, Young’s modulus, indentation fracture toughness and the resistance to dislocation motion have been comparatively investigated for heavily P- and As-doped CZ-Si wafers. It is found that heavily P-doped CZ-Si possesses somewhat higher hardness, lower Young’s modulus, larger indentation fracture toughness and stronger resistance to dislocation motion than heavily As-doped CZ-Si. The mechanisms underlying this finding have been tentatively elucidated by considering the differences in the doping effects of P and As in silicon.

show abstract

Section: A Bonding Energies Of Si-as and Si-p Bonds In Siliconsupporting

confidence: 75%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Comparison on mechanical properties of heavily phosphorus- and arsenic-doped Czochralski silicon wafers

Yuan

Sun

et al. 2018

AIP Advances

View full text Add to dashboard Cite

show abstract

“…As seen, the vacancy configuration is more and more energetically stable as the vacancy progressively approaches the Ge atom, suggesting that the vacancy tends to locate at the first nearest neighboring (1NN) sites of the Ge atom. Actually, it has been previously reported that the vacancy formation energy at 1NN sites of the Ge atom is the lowest [42][43][44], in consistent with the present result. It is reasonable that during the high temperature RTP the formation of vacancies at the 1NN sites of the Ge atoms is beneficial for relieving the stress due to the oversize Ge atoms in Si 1-x Ge x .…”

Section: Oxygen Diffusion In Cz-si 12x Ge X and Cz-sisupporting

confidence: 94%

Rapid thermal processing induced vacancy-oxygen complexes in Czochralski-grown Si1−xGex

Dong

Zhao

et al. 2015

J Mater Sci: Mater Electron

View full text Add to dashboard Cite

Rapid thermal processing (RTP) induced vacancy-oxygen (VO m m C 2) complexes can act as the precursors for oxide precipitate nucleation thus enhancing oxygen precipitation (OP) in Czochralski silicon (Cz-Si). In our preceding work, we have reported that 10 20 cm -3 germanium (Ge)-doping in Cz-Si facilitates the formation of VO m complexes during the high temperature RTP. Then, how the even higher Ge-doping at 10 21 cm -3 in Cz-Si affects the formation of VO m complexes during the RTP is an interesting issue to be addressed. Actually, such high Ge-doping in Cz-Si forms Cz-Si 1-x Ge x alloys. In the present work, we have investigated the formation of VO m complexes in Cz-Si 1-x Ge x (x = 0.035-0.038) wafers subjected to the high temperature RTP. The Cz-Si 1-x Ge x wafers are found to exhibit much weaker OP than Cz-Si counterparts when subjected to the same two-step (nucleation-growth) anneal following the high temperature RTP, indicating that the formation of VO m complexes during the RTP is suppressed in Cz-Si

show abstract

“…In another study, 21 it was shown that most of the reported experimental results on intrinsic point defect behavior in heavily doped Si can be explained on the basis of Voronkov model when taking into account that (1) the incorporated total V and I concentrations at melting point depend on the types and concentrations of dopants, and that (2) most of the total V and I concentrations during Si crystal growth contribute to the intrinsic point defect pair recombination at temperatures much higher than those to form grown-in defects. Further theoretical and experimental studies to couple the impacts of thermal stresses and dopant atoms are needed to explain and engineer the intrinsic point defect behavior in single crystal Si growing from a melt using a unified model valid for all pulling processes, crystal resistivities and not electrically active impurity concentrations.…”

mentioning

confidence: 98%

Impact of Plane Thermal Stress near the Melt/Solid Interface on the v/G Criterion for Defect-Free Large Diameter Single Crystal Si Growth

Sueoka

Kamiyama

Vanhellemont

et al. 2014

ECS Solid State Letters

View full text Add to dashboard Cite

Very recently, first experimental evidence was published that the compressive thermal stress near the melt/solid interface makes a growing 300 mm diameter Czochralski Si crystal more vacancy-rich. The purpose of this letter is to explain these experimental results quantitatively by determining the dependence of the formation enthalpies of the vacancy and the self-interstitial on compressive plane stress using density functional theory based calculations. It is found that compressive plane stress gives a higher stress dependence of the so-called "Voronkov criterion" compared to the isotropic stress. In most of the central region of a growing crystal, the dominant component of the thermal stress near the melt/solid interface is compressive plane stress. The calculated plane stress dependence is in excellent agreement with the published experimental values and should be taken into account in the development of pulling processes for the mass-production of 450 mm diameter defect-free Si crystals.By evaluating the so-called "Voronkov criterion," 1 Nakamura et al. 2 very recently published clear experimental evidence that the compressive thermal stress near the melt/solid interface shifts the growing Czochralski Si crystal to more vacancy-rich. According to this criterion, a crystal that is pulled with the ratio (v/G) of the pulling speed v over the axial temperature gradient G at the melt/solid interface, larger than a critical value (v/G) crit , is vacancy (V) rich while when (v/G) is smaller than the critical value, the pulled crystal is self-interstitial (I) rich. They evaluated the boundaries of defect-free regions experimentally with changing the pulling speed v and calculated the temperature distributions with the global heat transfer model. 2 The "Voronkov criterion" (v/G) crit can be written as.,[1]C I , C I eq and C V , C V eq are the actual and the thermal equilibrium I and V concentrations, respectively. D I and D V are the I and V diffusivities, respectively. Q I and Q V are the reduced heats of transport of I and V, respectively, defined as the heat flux per unit flux of component atom in the absence of temperature gradient. T m is the melt temperature and k is the Boltzmann constant. E f I and E f V are the formation energy of I and V, respectively. One of the challenges to apply Eq. 1 in practice is the choice of intrinsic point defect formation and migration energies for zero stress. 4 Recent simulations at the atomic level, support the assumption that both I and V are incorporated in the crystal at the melt/solid interface with their thermal equilibrium concentrations at T m . 5 Before the recent experimental confirmation by Nakamura et al., 2 one of the authors, claimed in 2011 6 that one should take into account the impact of thermal stresses on the intrinsic point defect parameters and thus on the critical (v/G) crit . A detailed density functional theory (DFT) study followed to evaluate the pressure dependence of both the formation enthalpy (H f ) and the migration enthalpy (H m ) of the intrinsic ...

show abstract

Density functional theory study on the impact of heavy doping on Si intrinsic point defect properties and implications for single crystal growth from a melt

Cited by 59 publications

References 46 publications

Comparison on mechanical properties of heavily phosphorus- and arsenic-doped Czochralski silicon wafers

Comparison on mechanical properties of heavily phosphorus- and arsenic-doped Czochralski silicon wafers

Rapid thermal processing induced vacancy-oxygen complexes in Czochralski-grown Si1−xGex

Impact of Plane Thermal Stress near the Melt/Solid Interface on the v/G Criterion for Defect-Free Large Diameter Single Crystal Si Growth

Contact Info

Product

Resources

About