First-principle study on the effect of S/Se/Te doping and VZn-Hi coexistence on ZnO electrical conductivity

Yulan Gu; Qingyu Hou; Mude Qi; Xiang Yin; Zhichao Wang

doi:10.2478/msp-2022-0047

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First-principle study on the effect of S/Se/Te doping and VZn-Hi coexistence on ZnO electrical conductivity

Materials Science-Poland

Volume 40 (2022): Issue 4 (December 2022)

By: Yulan Gu, Qingyu Hou, Mude Qi, Xiang Yin and Zhichao Wang

Open Access

|Mar 2023

Figures & Tables

Model: **(A)** Zn₃₆O₃₆, **(B)** Zn₃₅RO₃₅ (R = S/Se/Te), and **(C)** Zn₃₅RH_iO₃₅ (R = S/Se/Te).
Gray, red, yellow, and green represent Zn, O, R (R = S/Se/Te), and H atoms, respectively

Relationship between total energy of Zn₃₆O₃₆ and cutoff energy

Table 1

Relative distance d between the replacement atoms and V_Zn; the reduced lattice constants a and c and volume V of Zn₃₆O₃₆, Zn₃₅RO₃₅ (R = S/Se/Te)^a1−a3, and ${Zn}_{35} {RH}_{i}^{b 1 - b 3} O_{35}^{a 2}$ (R = S/Se/Te) doping systems

Models	d_{M − V_Zn} (Å)	a (Å)	c (Å)	V (Å³)
Zn₃₆O₃₆	–	a = 3.287	c = 5.299	49.485
${Zn}_{35} {SO}_{35}^{a 1}$	1.992	a = 3.301	c = 5.298	49.988
${Zn}_{35} {SO}_{35}^{a 2}$	3.811	a = 3.303	c = 4.955	50.490
${Zn}_{35} {SO}_{35}^{a 3}$	4.570	a = 3.303	c = 5.334	50.385
${Zn}_{35} {SeO}_{35}^{a 1}$	1.992	a = 3.304	c = 5.294	50.047
${Zn}_{35} {SeO}_{35}^{a 2}$	3.811	a = 3.307	c = 5.351	50.708
${Zn}_{35} {SeO}_{35}^{a 3}$	4.570	a = 3.307	c = 5.338	50.584
${Zn}_{35} {TeO}_{35}^{a 1}$	1.992	a = 3.308	c = 5.295	50.204
${Zn}_{35} {TeO}_{35}^{a 2}$	3.811	a = 3.316	c = 5.373	51.131
${Zn}_{35} {TeO}_{35}^{a 3}$	4.570	a = 3.315	c = 5.344	50.927
${Zn}_{35} {SH}_{i}^{b 1} O_{35}^{a 1}$	1.992	a = 3.307	c = 5.316	50.332
${Zn}_{35} {SH}_{i}^{b 2} O_{35}^{a 1}$	1.992	a = 3.332	c = 5.289	50.427
${Zn}_{35} {SH}_{i}^{b 3} O_{35}^{a 1}$	1.992	a = 3.314	c = 4.968	50.546
${Zn}_{35} {SeH}_{i}^{b 1} O_{35}^{a 1}$	1.992	a = 3.309	c = 5.316	50.402
${Zn}_{35} {SeH}_{i}^{b 2} O_{35}^{a 1}$	1.992	a = 3.334	c = 5.286	50.468
${Zn}_{35} {SeH}_{i}^{b 3} O_{35}^{a 1}$	1.992	a = 3.316	c = 5.317	50.607
${Zn}_{35} {TeH}_{i}^{b 1} O_{35}^{a 1}$	1.992	a = 3.317	c = 5.322	50.620
${Zn}_{35} {TeH}_{i}^{b 2} O_{35}^{a 1}$	1.992	a = 3.345	c = 5.293	50.690
${Zn}_{35} {TeH}_{i}^{b 3} O_{35}^{a 1}$	1.992	a = 3.325	c = 5.322	50.825

Formation energies of ${Zn}_{35} {RO}_{35}^{a 1 - a 3}$ (R = S/Se/Te) systems with different relative distances between R substitution atoms and V_Zn

Formation energies of the ${Zn}_{35} {RH}_{i}^{b 1 - b 3} O_{35}^{a 1}$ (R = S/Se/Te) system with different positions of b1, b2, and b3 in the H_i

Table 2

Effective mass, elastic modulus, deformation potential, and hole mobility of Zn₃₅RO₃₅ (R = S/Se/Te) and Zn₃₅RH_iO₃₅ (R = S/Se/Te) systems

Models	Direction	**m_h^·m_o⁻¹***	*c^3D (×10¹¹J·m⁻²)*	E_I(eV)	μ_h (cm²·V⁻¹·s⁻¹)
Zn₃₆O₃₆	‖ a	0.22	0	0	0
	‖ a	0.21 [35]	0	0	0
	‖ c	0.17	0	0	0
	‖ c	0.24 [35]	0	0	0
Zn₃₅SO₃₅	‖ a	6.91	54.17	5.07	103.60
Zn₃₅SO₃₅	‖ c	137.89	43.12	4.54	0.058
Zn₃₅SeO₃₅	‖ a	35.93	68.79	2.80	6.698
Zn₃₅SeO₃₅	‖ c	744.99	67.35	2.77	0.004
Zn₃₅TeO₃₅	‖ a	7.23	123.73	44.74	2.707
Zn₃₅TeO₃₅	‖ c	5.06	136.331	46.96	6.625
Zn₃₅SH_iO₃₅	‖ a	19.70	82.69	2.96	33.795
Zn₃₅SH_iO₃₅	‖ c	10.31	57.79	2.47	170.383
Zn₃₅SeH_iO₃₅	‖ a	12.02	95.64	20.54	2.79
Zn₃₅SeH_iO₃₅	‖ c	2.25	71.01	17.70	183.061
Zn₃₅TeH_iO₃₅	‖ a	9.69	118.47	38.63	1.674
Zn₃₅TeH_iO₃₅	‖ c	1.74	104.50	36.28	122.634

Band structure distribution: **(A)** Zn₃₅SO₃₅; **(B)** Zn₃₅SeO₃₅; **(C)** Zn₃₅TeO₃₅; **(D)** Zn₃₅SH_iO₃₅; **(E)** Zn₃₅SeH_iO₃₅; and **(F)** Zn₃₅TeH_iO₃₅

DOS analysis diagram: **(A)** Zn₃₆O₃₆, **(B)** Zn₃₅SO₃₅, **(C)** Zn₃₅SeO₃₅, and **(D)** Zn₃₅SH_iO₃₅. DOS, density of states

Table 3

Hole concentrations of the Zn₃₆O₃₆, Zn₃₅SO₃₅, Zn₃₅SeO₃₅, and Zn₃₅SH_iO₃₅ systems

Models	P_i (×10²¹ cm⁻³)
Zn₃₆O₃₆	0
Zn₃₅SO₃₅	2.80
Zn₃₅SeO₃₅	2.42
Zn₃₅SH_iO₃₅	1.74

Table 4

Conductivities of the Zn₃₆O₃₆, Zn₃₅SO₃₅, Zn₃₅SeO₃₅, and Zn₃₅SH_iO₃₅ systems

Models	σ_i (×10² S·cm⁻¹)
Models	G→ F	G→ Z
Zn₃₆O₃₆	0	0
Zn₃₅SO₃₅	464.39	0.26
Zn₃₅SeO₃₅	27.08	0.014
Zn₃₅SH_iO₃₅	94.04	474.11

References

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Articles in this issue

DOI: https://doi.org/10.2478/msp-2022-0047 | Journal eISSN: 2083-134X (formerly 2083-124X) | Journal ISSN: 2083-1331

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Language: English

Page range: 54 - 63

Submitted on: Jan 17, 2023

Accepted on: Feb 26, 2023

Published on: Mar 30, 2023

Published by: Wroclaw University of Science and Technology

In partnership with: Paradigm Publishing Services

Keywords:

ZnO,

S/Se/Te doping,

H gap,

p-type conductivity

Related subjects:

Materials sciences,

Materials sciences, other,

Nanomaterials,

Functional and smart materials,

Materials characterization and properties

© 2023 Yulan Gu, Qingyu Hou, Mude Qi, Xiang Yin, Zhichao Wang, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

Volume 40 (2022): Issue 4 (December 2022)

First-principle study on the effect of S/Se/Te doping and VZn-Hi coexistence on ZnO electrical conductivity

Figures & Tables

Fig. 1

Fig. 2

Table 1

Fig. 3

Fig. 4

Table 2

Fig. 5

Fig. 6

Fig. 7

Table 3

Table 4

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