Origin of the anomalous trends in band alignment of GaX/ZnGeX2 (X = N, P, As, Sb) heterojunctions

Ruyue Cao; Hui-Xiong Deng; Jun-Wei Luo; Su-Huai Wei

doi:10.1088/1674-4926/40/4/042102

Journals >Journal of Semiconductors >Volume 40 >Issue 4 >Page 042102 > Article

Journal of Semiconductors
Vol. 40, Issue 4, 042102 (2019)

Origin of the anomalous trends in band alignment of GaX/ZnGeX₂ (X = N, P, As, Sb) heterojunctions

Ruyue Cao^1、2, Hui-Xiong Deng^1、2, Jun-Wei Luo^1、2、3, and Su-Huai Wei⁴

Author Affiliations

¹State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China

²University of Chinese Academy of Sciences, Beijing 100049, China

³Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Hefei 230026, China

⁴Beijing Computational Science Research Center, Beijing 100193, China

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DOI: 10.1088/1674-4926/40/4/042102 Cite this Article

Ruyue Cao, Hui-Xiong Deng, Jun-Wei Luo, Su-Huai Wei. Origin of the anomalous trends in band alignment of GaX/ZnGeX₂ (X = N, P, As, Sb) heterojunctions[J]. Journal of Semiconductors, 2019, 40(4): 042102 Copy Citation Text

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(Color online) The crystal structure of superlattice GaX/ZnGeX2 (X = N, P, As, Sb). The Ga, Zn, Ge and X atoms are in light green, purple, gray and blue, respectively.

Fig. 1. (Color online) The crystal structure of superlattice GaX/ZnGeX₂ (X = N, P, As, Sb). The Ga, Zn, Ge and X atoms are in light green, purple, gray and blue, respectively.

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Band alignments of (a) GaN/ZnGeN2, (b) GaP/ZnGeP2, (c) GaAs/ZnGeAs2, (d) GaSb/ZnGeSb2 heterojunctions.

Fig. 2. Band alignments of (a) GaN/ZnGeN₂, (b) GaP/ZnGeP₂, (c) GaAs/ZnGeAs₂, (d) GaSb/ZnGeSb₂ heterojunctions.

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Fig. 3. (Color online) Band edge atomic orbital wavefunctions cubic GaAs and ZnGeAs₂.

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Fig. 4. Contour plot of electron charge density of VBM and CBM states in (

) plane for GaX and corresponding plane in ZnGeX₂ (X = N, P, As, Sb).

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Crystal	Lattice constant (Å) HSE (Exp.)	Bond length (Å) HSE (Exp.)	Band gap (eV) HSE (Exp.)
GaN	a = b = c = 4.512 (4.50)	1.954 (1.949)	3.12 (3.30^[20])
GaP	a = b = c = 5.483 (5.45)	2.374 (2.360)	2.32 (2.34^[21])
GaAs	a = b = c = 5.695 (5.65)	2.466 (2.448)	1.35 (1.52^[20])
GaSb	a = b = c = 6.154 (6.10)	2.665 (2.640)	0.79 (0.81^[20])
ZnGeN₂	a = b = 4.572, c = 8.776	(Ge–N) 1.871, (Zn–N) 2.043	3.03
ZnGeP₂	a = b = 5.473 (5.46), c = 10.749 (10.76)	(Ge–P) 2.334 (2.309), (Zn–P) 2.378 (2.398)	2.02 (2.05^[22])
ZnGeAs₂	a = b = 5.711 (5.67), c = 11.226 (11.15)	(Ge–As) 2.446 (2.396), (Zn–As) 2.472 (2.488)	1.07 (1.15^[23])
ZnGeSb₂	a = b = 6.156, c = 12.193	(Ge–Sb) 2.664, (Zn–Sb) 2.650	0.48

Table 1. Calculated lattice constants, bond lengths and band gaps of GaX and ZnGeX₂ (X = N, P, As, Sb) compounds using HSE functional compared with experimental values.

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Orbit	N	P	As	Sb	Zn	Ga	Ge
n s	−18.49	−14.09	−14.77	−13.16	−6.31	−9.25	−12.03
n p	−7.32	−5.68	−5.42	−5.08	−1.31	−2.82	−4.13
(n − 1) d	−	−	−40.60	−33.32	−10.49	−19.18	−29.57

Table 2. Atomic energy levels (eV) of valence states of elements studied in this paper.

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