Density Functional Theory Study on Defect Behavior Related to the Bulk Lifetime of Silicon Crystals for Power Device Application

Abstract

Among the insulated‐gate bipolar transistors (IGBTs) and PIN junction diodes, there are devices that the recombination centers, namely lifetime‐control defects, are introduced into phosphorus (P) doped n‐type silicon (Si) crystals by electron beam irradiation. The lifetime‐control defects are considered as they form deep levels such as the vacancy–vacancy (V–V) pair and vacancy–phosphorus (V–P) pair. In the case of using Czochralski Si wafers, it is considered that some pairs of carbon (C), oxygen (O), and their complexes are believed to have a negative impact to the lifetime‐control defects. In this study, density functional theory (DFT) calculations are performed to understand the formation behavior of lifetime‐control defects and the formation behavior of complexes composed of C and O atoms believed to interact with lifetime‐control defects. On the basis of these results, DFT calculations related to the structural change of lifetime‐control defects are performed. The most important result is that instead of the interstitial carbon–substitutional carbon (Ci–Cs) pair, the interstitial Ci atom and interstitial carbon–interstitial oxygen (Ci–Oi) pair are the strong candidates to affect controllability of lifetime by interacting with V composed of lifetime‐control defects.

Substitutional carbon defects in silicon: A quantum mechanical characterization through the infrared and Raman spectra

“…A large number of simulation papers has been devoted to carbon defects in silicon in the past, starting from the early 1990s. [ 4–6,10–19 ] In most of the cases, defects containing two heteroatoms have been considered, possibly in combination with intrinsic defects such as V (vacancy) and Si i ( i stands for interstitial): V , N , and O in ref. [18], V and P in ref.…”

Состояния Кремниевых Нано-Кластеров, Содержащих Примеси Углерода

“…Цель данной работы заключается в применении комбинации нетрадиционного метода сильной связи с методом молекулярной динамики для расчета структуры и электронных состояний кремниевых кластеров, содержащих атомы углерода с различными зарядами и выявление роли внедренных атомов водорода на характеристики кластера, включающего 29 атомов кремния. [4,5]. Присутствие как кислорода, так и углерода в кремнии при термообработке может стимулировать образование ассоциатов в результате выделения примесей из их пересыщенных твердых растворов с последующим формированием различных микродефектов до концентраций ∼ 10 8 −10 9 см −3 с размерами ∼ 60−80 нм [6].…”

Interstitial carbon defects in silicon. A quantum mechanical characterization through the infrared and Raman spectra

“…A large number of papers based on quantum mechanical approaches have been devoted to carbon defects in silicon in the past, starting from the early nineties. [10][11][12][15][16][17][18][19][20][21][22][23][24] In most of the cases, Associating an experimental infrared (IR), Raman or EPR signal to a specific defect is always challenging and, very often, controversial. This is all the more true when more than a single defect is present, because the features of one defect can be altered by the other.…”

“…A large number of papers based on quantum mechanical approaches have been devoted to carbon defects in silicon in the past, starting from the early nineties 10–12,15–24 . In most of the cases, defects containing two heteroatoms have been considered, possibly in combination with intrinsic defects such as V (vacancy) and Si i : V, N, and O in Reference 23, V and P in Reference 24, C i and O i in Reference 21 and 22, H and C i in Reference 12. The couple C i C s , in conjunction with Si i , that seems one of the most stable defects, has been studied in References 11, 15, 17, and 18.…”