Structural, electronic, and optical properties of the C-C complex in bulk silicon from first principles

Abstract

The structure of the C i C s complex in silicon has long been the subject of debate.Numerous theoretical and experimental studies have attempted to shed light on the properties of these defects that are at the origin of the light emitting G-center. These defects are relevant for applications in lasing, and it would be advantageous to control their formation and concentration in bulk silicon. It is therefore essential to understand their structural and electronic properties. In this paper, we present the structural, electronic, and optical properties of four possible configurations of the C i C s complex in bulk silicon, namely the A-, B-, C-, and D-forms. The configurations were studied by density functional theory (DFT) and many-body perturbation theory (MBPT). Our results suggest that the C-form was misinterpreted as a B-form in some experiments. Our optical investigation also tends to exclude any contribution of A-and B-forms to light emission. Taken together, our results suggest that the C-form could play an important role in heavily carbon-doped silicon.1 arXiv:1702.02334v2 [cond-mat.mtrl-sci]

Engineering telecom single-photon emitters in silicon for scalable quantum photonics

“…There are several possible configurations of the C atoms in the Si lattice and not all of them are optically active. It is generally accepted that in the optically active configuration, the G center consists of an interstitial-substitutional C pair (C i C s ) coupled to an interstitial Si atom (Si i ) [16,17]. To create single G centers in a controllable way, we perform C implantation and vary the fluence from 1 × 10 9 to 3 × 10 14 cm −2 .…”

Material platforms for defect qubits and single-photon emitters

“…[434] and references therein); thus, this quantum emitter may act as a qubit or quantum memory. A combined deep level transient spectroscopy, PL, EPR and ODMR spectroscopies study strongly argued that G-center is a bistable form of two carbon atoms sharing one Si site in the lattice [434], however, previous and recent ab initio calculations did not reach any satisfying consensus and conclusion about the microscopic origin of the center [435][436][437][438]. Additional ab initio studies are required for unambiguous identification and further characterization of the G-center in silicon.…”

Single artificial atoms in silicon emitting at telecom wavelengths

“…J e e S Z a z e g U n 1 5 B S h M H p I k o T x B W p 5 k 6 n m p n x f 7 m P d G e 6 m 5 j + r u Z V 0 C s x J D Y v 3 S z z P / q V C 0 S f Z z q G j y q K d a M q o 5 l L q n u i r q 5 + a U q S Q 4 O C e g V p D S x R 5 q Y e I J i d Z q p 8 5 l 2 V u h v 3 h P t q e 4 2 p r + X e 4 W E S g w J / U s 3 Y / 5 X p 2 q R u E N L 1 8 C p p k Q j q j o / d 8 l 0 V 9 T N z W 9 V S X J I C F P x L e U F x b 5 W z v p s a k 2 q a 1 e 9 d X X + X T M V q v Z + z s 3 w o W 5 J A 5 5 N 0 f w 9 u K h a j m 0 5 p / V K + y g f d R E 7 2 M U + z b O J N k 7 Q Q V d 3 / A n P e D E 6 x r 0 x N R 6 + q E Y h 1 2 z j x z I e P w F 5 v Z R O < / l a t e x i t > < l a t e x i t s h a 1 _ b a s e 6 4 = " 5 X u O C e g V p D S x R 5 q Y e I J i d Z q p 8 5 l 2 V u h v 3 h P t q e 4 2 p r + X e 4 W E S g w J / U s 3 Y / 5 X p 2 q R u E N L 1 8 C p p k Q j q j o / d 8 l 0 V 9 T N z W 9 V S X J I C F P x L e U F x b 5 W z v p s a k 2 q a 1 e 9 d X X + X T M V q v Z + z s 3 w o W 5 J A 5 5 N 0 f w 9 u K h a j m 0 5 p / V K + y g f d R E 7 2 M U + z b O J N k 7 Q Q V d 3 / A n P e D E 6 x r 0 x N R 6 + q E Y h 1 2 z j x z I e P w F 5 v Z R O < / l a t e x i t > < l a t e x i t s h a 1 _ b a s e 6 4 = " 5 X u O C e g V p D S x R 5 q Y e I J i d Z q p 8 5 l 2 V u h v 3 h P t q e 4 2 p r + X e 4 W E S g w J / U s 3 Y / 5 X p 2 q R u E N L 1 8 C p p k Q j q j o / d 8 l 0 V 9 T N z W 9 V S X J I C F P x L e U F x b 5 W z v p s a k 2 q a 1 e 9 d X X + X T M V q v Z + z s 3 w o W 5 J A 5 5 N 0 f w 9 u K h a j m 0 5 p / V K + y g f d R E attribute the observed single emitters in the telecom Oband to individual G-centers in silicon. Even though the precise structure of this defect still remains under debate [18][19][20], it is now widely accepted as being made of a pair of carbon atoms bridging an interstitial silicon atom [21,22] (Fig. 2a).…”